N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoline-6-carboxamide

• ChemBase编号: 421190
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(nccc2)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H20N4O2/c1-25(22(27)18-8-9-21-17(11-18)5-4-10-23-21)14-16-13-24-26(15-16)19-6-3-7-20(12-19)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: UTBLNZFWOQYHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoline-6-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylquinoline-6-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0682163
• LogD (pH = 7.4): 3.0813432
• Log P: 3.0815132
• 摩尔折射率: 108.2886 cm^3
• 极化性: 42.668655 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5