N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 843611
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C29H32N4O2S/c1-19-14-20(2)33(31-19)13-12-28(34)32(24-9-10-24)18-23-15-21-8-11-26(36-4)17-27(21)30-29(23)22-6-5-7-25(16-22)35-3/h5-8,11,14-17,24H,9-10,12-13,18H2,1-4H3
• InChIKey: ULDBZFWDEHOIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.934138
• LogD (pH = 7.4): 4.9386983
• Log P: 4.938757
• 摩尔折射率: 156.8336 cm^3
• 极化性: 58.64074 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7