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1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
398922
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Molecular Formular:
C18H25N5O2
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Molecular Mass:
343.4234
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Monoisotopic Mass:
343.20082507
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SMILES and InChIs
SMILES:
c1(nnn(c1)C1CCCCCC1)C(=O)NCC(Oc1cnccc1)C
Canonical SMILES:
CC(Oc1cccnc1)CNC(=O)c1nnn(c1)C1CCCCCC1
InChI:
InChI=1S/C18H25N5O2/c1-14(25-16-9-6-10-19-12-16)11-20-18(24)17-13-23(22-21-17)15-7-4-2-3-5-8-15/h6,9-10,12-15H,2-5,7-8,11H2,1H3,(H,20,24)
InChIKey:
CTLDBUCWZMTXSE-UHFFFAOYSA-N
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Cite this record
CBID:398922 http://www.chembase.cn/molecule-398922.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-cycloheptyl-N-[2-(3-pyridinyloxy)propyl]-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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11.691853
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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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2.499366
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LogD (pH = 7.4)
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2.5662272
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Log P
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2.567188
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Molar Refractivity
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105.3508 cm3
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Polarizability
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36.10616 Å3
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Polar Surface Area
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81.93 Å2
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Rotatable Bonds
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6
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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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2.62
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LOG S
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-5.0
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Polar Surface Area
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81.93 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent