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4-acetyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
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ChemBase ID:
370477
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Molecular Formular:
C17H22N6O2
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Molecular Mass:
342.39558
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Monoisotopic Mass:
342.18042397
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SMILES and InChIs
SMILES:
C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(Cn2ncnc2)ccc1
Canonical SMILES:
O=C(N1CCCN(CC1)C(=O)C)Nc1cccc(c1)Cn1ncnc1
InChI:
InChI=1S/C17H22N6O2/c1-14(24)21-6-3-7-22(9-8-21)17(25)20-16-5-2-4-15(10-16)11-23-13-18-12-19-23/h2,4-5,10,12-13H,3,6-9,11H2,1H3,(H,20,25)
InChIKey:
XQMHFEFZXTXMTG-UHFFFAOYSA-N
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Cite this record
CBID:370477 http://www.chembase.cn/molecule-370477.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-acetyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
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IUPAC Traditional name
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4-acetyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
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Synonyms
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4-acetyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,4-diazepane-1-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)
Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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13.331304
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.07567264
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LogD (pH = 7.4)
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-0.07545332
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Log P
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-0.07545003
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Molar Refractivity
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107.2679 cm3
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Polarizability
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35.18975 Å3
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Polar Surface Area
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83.36 Å2
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Rotatable Bonds
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3
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H Acceptors
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4
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H Donor
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1
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Log P
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-0.51
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LOG S
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-2.57
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Polar Surface Area
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83.36 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent