5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 480557
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H18N6O/c1-13-6-5-9-24-15(10-21-18(13)24)11-22-19(26)16-12-23-25(14(16)2)17-7-3-4-8-20-17/h3-10,12H,11H2,1-2H3,(H,22,26)
• InChIKey: SKSWYNXOPYQJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: 5-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8912016
• LogD (pH = 7.4): 1.609853
• Log P: 1.6539264
• 摩尔折射率: 101.1108 cm^3
• 极化性: 36.599415 Å^3
• 极化表面积: 77.11 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: 1.95
• LOG S: -3.39
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4