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1-[(diethylcarbamoyl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
470797
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Molecular Formular:
C14H20N6O2S
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Molecular Mass:
336.4126
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Monoisotopic Mass:
336.13684491
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SMILES and InChIs
SMILES:
c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(c1nccs1)C
Canonical SMILES:
CCN(C(=O)Cn1nnc(c1)C(=O)NC(c1nccs1)C)CC
InChI:
InChI=1S/C14H20N6O2S/c1-4-19(5-2)12(21)9-20-8-11(17-18-20)13(22)16-10(3)14-15-6-7-23-14/h6-8,10H,4-5,9H2,1-3H3,(H,16,22)
InChIKey:
QCVNYKZRBXPLQN-UHFFFAOYSA-N
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Cite this record
CBID:470797 http://www.chembase.cn/molecule-470797.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(diethylcarbamoyl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-[(diethylcarbamoyl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-[2-(diethylamino)-2-oxoethyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.54695
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.3374327
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LogD (pH = 7.4)
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0.3375725
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Log P
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0.33760205
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Molar Refractivity
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97.7608 cm3
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Polarizability
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32.53943 Å3
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Polar Surface Area
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93.01 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.07
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LOG S
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-3.07
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Polar Surface Area
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93.01 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent