N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 479466
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O/c23-17(20-16-11-18-15-3-1-2-10-22(15)16)13-6-4-12(5-7-13)14-8-9-19-21-14/h4-9,11H,1-3,10H2,(H,19,21)(H,20,23)
• InChIKey: VZMQFCZSTUKCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.477768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7255359
• LogD (pH = 7.4): 2.3628306
• Log P: 2.3915236
• 摩尔折射率: 89.0849 cm^3
• 极化性: 33.98727 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3