N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 650909
• 分子式: C32H36N4O3
• 平均质量: 524.65324
• 单一同位素质量: 524.27874103
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1)cc1c(c2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc3CCCc3cc2cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C32H36N4O3/c1-20-15-21(2)36(34-20)14-13-30(37)35(26-11-12-26)19-25-17-24-16-22-7-5-8-23(22)18-28(24)33-31(25)27-9-6-10-29(38-3)32(27)39-4/h6,9-10,15-18,26H,5,7-8,11-14,19H2,1-4H3
• InChIKey: IQIYSFMGFDYNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.15561
• LogD (pH = 7.4): 5.1604915
• Log P: 5.160554
• 摩尔折射率: 163.4191 cm^3
• 极化性: 60.896114 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -7.23
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7