2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 613766
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(n2nccc2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16ClN5O/c18-14-6-5-12(23-9-3-7-20-23)10-13(14)17(24)21-16-11-19-15-4-1-2-8-22(15)16/h3,5-7,9-11H,1-2,4,8H2,(H,21,24)
• InChIKey: IAOHMJFUZYNGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: 2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(pyrazol-1-yl)benzamide
• 别名: 2-chloro-5-(1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.87336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0793076
• LogD (pH = 7.4): 2.7155516
• Log P: 2.7441273
• 摩尔折射率: 93.7998 cm^3
• 极化性: 35.198124 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3