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

• ChemBase编号: 658181
• 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)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O/c23-17(20-16-12-18-15-7-1-2-9-21(15)16)13-5-3-6-14(11-13)22-10-4-8-19-22/h3-6,8,10-12H,1-2,7,9H2,(H,20,23)
• InChIKey: VJEQQWSLJBDYTE-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}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(pyrazol-1-yl)benzamide
• 别名: 3-(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: 13.845439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4742402
• LogD (pH = 7.4): 2.1114001
• Log P: 2.1400826
• 摩尔折射率: 88.995 cm^3
• 极化性: 33.30752 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: 1.71
• LOG S: -2.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3