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

• ChemBase编号: 644234
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12n(cc(n1)CNC(=O)c1n[nH]c(c1)COc1ccccc1)cccc2C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N5O2/c1-14-6-5-9-25-12-16(22-19(14)25)11-21-20(26)18-10-15(23-24-18)13-27-17-7-3-2-4-8-17/h2-10,12H,11,13H2,1H3,(H,21,26)(H,23,24)
• InChIKey: VWLKSVRTIHWRAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6249942
• LogD (pH = 7.4): 2.297696
• Log P: 2.3300695
• 摩尔折射率: 103.3118 cm^3
• 极化性: 38.24759 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6