7-chloro-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 767446
• 分子式: C21H18ClN5O
• 平均质量: 391.85352
• 单一同位素质量: 391.1199879
• SMILES: c1(C(=O)N(Cc2ncccc2C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(Cc1ncccc1C)C)c1c[nH]nc1
• InChI: InChI=1S/C21H18ClN5O/c1-13-4-3-7-23-20(13)12-27(2)21(28)17-9-18(14-10-24-25-11-14)26-19-8-15(22)5-6-16(17)19/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: WCMBLKDKTVCNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-chloro-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.234261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4147906
• LogD (pH = 7.4): 3.4711134
• Log P: 3.4718912
• 摩尔折射率: 109.0822 cm^3
• 极化性: 43.559788 Å^3
• 极化表面积: 74.77 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: 3.13
• LOG S: -3.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4