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

• ChemBase编号: 446752
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-25-15-7-3-2-6-14(15)23-12-13(10-20-23)18(24)21-17-11-19-16-8-4-5-9-22(16)17/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,21,24)
• InChIKey: ANULASBIMBLCKG-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}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.631519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3185588
• LogD (pH = 7.4): 1.9539323
• Log P: 1.9824113
• 摩尔折射率: 95.4582 cm^3
• 极化性: 35.841877 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.78
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4