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

• ChemBase编号: 655752
• 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)c1cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-25-13-6-4-5-12(9-13)14-10-15(22-21-14)18(24)20-17-11-19-16-7-2-3-8-23(16)17/h4-6,9-11H,2-3,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: UGHHYOPEAHSEOC-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-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.033643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4969553
• LogD (pH = 7.4): 2.1164944
• Log P: 2.1538537
• 摩尔折射率: 95.4256 cm^3
• 极化性: 36.514473 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4