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

• ChemBase编号: 477588
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n12c(c(cn1)CNC(=O)CCn1c(ncc1)C)cccc2
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H17N5O/c1-12-16-6-9-19(12)8-5-15(21)17-10-13-11-18-20-7-3-2-4-14(13)20/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,21)
• InChIKey: ZYPYLXAMZSNHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4248708
• LogD (pH = 7.4): 0.34394094
• Log P: 0.5876564
• 摩尔折射率: 90.3856 cm^3
• 极化性: 30.69082 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.71
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5