1-(2-methoxyphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 720194
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(ncc(c1)C(=O)NCc1nc2n(c1)cc(cc2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-19-23-16(13-24(19)11-14)10-21-20(26)15-9-22-25(12-15)17-5-3-4-6-18(17)27-2/h3-9,11-13H,10H2,1-2H3,(H,21,26)
• InChIKey: ICZKKNHGTZBDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.128297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3433781
• LogD (pH = 7.4): 2.0541253
• Log P: 2.0813794
• 摩尔折射率: 103.868 cm^3
• 极化性: 38.917133 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.58
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5