N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 497613
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12n(c(cn1)CNC(=O)c1ccc(c3n[nH]cc3)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H17N5O/c1-13-3-2-10-24-16(11-20-18(13)24)12-21-19(25)15-6-4-14(5-7-15)17-8-9-22-23-17/h2-11H,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: WQZLLKPBOKTNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.388594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5661973
• LogD (pH = 7.4): 2.2849467
• Log P: 2.329021
• 摩尔折射率: 97.8944 cm^3
• 极化性: 37.075882 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4