N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 434761
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C18H17N5O/c24-18(17-12-21-22-23(17)15-6-2-1-3-7-15)20-11-13-9-14-5-4-8-16(14)19-10-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,20,24)
• InChIKey: DEFDNIBHTAUAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6794086
• LogD (pH = 7.4): 2.0528758
• Log P: 2.060908
• 摩尔折射率: 91.5424 cm^3
• 极化性: 34.54022 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4