2-(1H-1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 762528
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c2n(nc1)cccc2)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H17N5O/c1-13(22-12-20-15-6-2-3-8-17(15)22)18(24)19-10-14-11-21-23-9-5-4-7-16(14)23/h2-9,11-13H,10H2,1H3,(H,19,24)
• InChIKey: ZIYVYVRBYXLMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.925913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9362198
• LogD (pH = 7.4): 2.1959658
• Log P: 2.2010713
• 摩尔折射率: 101.6951 cm^3
• 极化性: 36.446987 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.36
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4