N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 466761
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1c2n(nnn2)CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCn2c1nnn2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H29N7O2/c1-5-24-14(3)16(13(2)20-24)12-23(10-11-27-4)18(26)15-8-6-7-9-25-17(15)19-21-22-25/h15H,5-12H2,1-4H3
• InChIKey: YHAQZFXXQYNNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7581635
• LogD (pH = 7.4): 0.7600778
• Log P: 0.7601022
• Molar Refractivity: 127.0292 cm^3
• Polarizability: 38.488613 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -3.5
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7