N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 460819
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)C2CC2)cc2c1cc(cc2)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(F)ccc2cc1CN(C(=O)CCn1ccc(n1)C)C1CC1
• InChI: InChI=1S/C27H27FN4O2/c1-18-11-13-31(30-18)14-12-26(33)32(23-7-8-23)17-21-15-20-3-6-22(28)16-25(20)29-27(21)19-4-9-24(34-2)10-5-19/h3-6,9-11,13,15-16,23H,7-8,12,14,17H2,1-2H3
• InChIKey: WATYNAHRIHYUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.250839
• LogD (pH = 7.4): 4.2536445
• Log P: 4.25368
• 摩尔折射率: 139.1414 cm^3
• 极化性: 51.59287 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7