N-cyclopropyl-1,3-dimethyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 721053
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)C)c2cc(ccc2)C)C2CC2)n(nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)c1cc(nn1C)C)C1CC1
• InChI: InChI=1S/C27H28N4O/c1-17-6-5-7-21(12-17)26-22(15-20-9-8-18(2)13-24(20)28-26)16-31(23-10-11-23)27(32)25-14-19(3)29-30(25)4/h5-9,12-15,23H,10-11,16H2,1-4H3
• InChIKey: SYSAEZCHTSLQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,3-dimethyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,5-dimethyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1,3-dimethyl-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1462073
• LogD (pH = 7.4): 5.157929
• Log P: 5.1580806
• 摩尔折射率: 138.8939 cm^3
• 极化性: 50.900303 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5