N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 627188
• 分子式: C30H35N5O
• 平均质量: 481.6318
• 单一同位素质量: 481.28416077
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1cc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C30H35N5O/c1-20-8-6-11-24(14-20)29-26(17-25-16-22-9-7-10-23(22)18-27(25)31-29)19-35(13-12-33(3)4)30(36)28-15-21(2)32-34(28)5/h6,8,11,14-18H,7,9-10,12-13,19H2,1-5H3
• InChIKey: IZACZKJSUUSYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3388283
• LogD (pH = 7.4): 4.106877
• Log P: 5.2054243
• 摩尔折射率: 157.5418 cm^3
• 极化性: 57.874958 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.34
• LOG S: -5.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6