N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}quinoline-5-carboxamide

• ChemBase编号: 472445
• 分子式: C21H17ClN4O
• 平均质量: 376.83888
• 单一同位素质量: 376.10908886
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1c2c(nccc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1cccc2c1cccn2)C
• InChI: InChI=1S/C21H17ClN4O/c1-14-12-24-26(13-15-7-9-16(22)10-8-15)20(14)25-21(27)18-4-2-6-19-17(18)5-3-11-23-19/h2-12H,13H2,1H3,(H,25,27)
• InChIKey: SIELFECYUGVSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}quinoline-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}quinoline-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.540499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.581273
• LogD (pH = 7.4): 4.5818677
• Log P: 4.5818753
• 摩尔折射率: 118.1281 cm^3
• 极化性: 41.34451 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.89
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4