N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 794550
• 分子式: C30H34FN5O4
• 平均质量: 547.6204632
• 单一同位素质量: 547.25948281
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1n[nH]c3c1CCC3)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C30H34FN5O4/c1-35(2)29-19(15-22-24(32-29)16-25(38-3)28(40-5)27(22)39-4)17-36(14-13-18-9-11-20(31)12-10-18)30(37)26-21-7-6-8-23(21)33-34-26/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,33,34)
• InChIKey: IPDDQHGCPJKLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.921853
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7627342
• LogD (pH = 7.4): 4.8977103
• Log P: 5.0005035
• 摩尔折射率: 153.4075 cm^3
• 极化性: 57.975864 Å^3
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.47
• LOG S: -6.97
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 6