2,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 535535
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C20H18N4OS/c1-12-5-6-17-14(8-12)9-16(13(2)23-17)20(25)21-10-15-11-22-24-19(15)18-4-3-7-26-18/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: YMBCMBPVNJRJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.562227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.207288
• LogD (pH = 7.4): 3.2199326
• Log P: 3.22304
• 摩尔折射率: 103.7907 cm^3
• 极化性: 41.167255 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.93
• LOG S: -5.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4