N,2,4-trimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-7-carboxamide

• ChemBase编号: 542090
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc2nc(cc(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C23H22N4O/c1-16-13-17(2)25-22-14-19(7-10-21(16)22)23(28)26(3)15-18-5-8-20(9-6-18)27-12-4-11-24-27/h4-14H,15H2,1-3H3
• InChIKey: CEEVUFNLHXPMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-7-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}quinoline-7-carboxamide
• 别名: N,2,4-trimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-7-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8530457
• LogD (pH = 7.4): 3.8835723
• Log P: 3.883976
• 摩尔折射率: 111.4581 cm^3
• 极化性: 43.70888 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4