2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 614448
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cn1nc(cc1C)C)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C30H35N5O2/c1-20-13-21(2)35(32-20)19-29(36)34(17-22-9-11-27(37-5)12-10-22)18-26-15-25-14-23-7-6-8-24(23)16-28(25)31-30(26)33(3)4/h9-16H,6-8,17-19H2,1-5H3
• InChIKey: CEWPUDPTGCKMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.406429
• LogD (pH = 7.4): 4.9927864
• Log P: 5.0095468
• 摩尔折射率: 159.6358 cm^3
• 极化性: 57.018135 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.82
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6