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

• ChemBase编号: 597727
• 分子式: C30H35N5O
• 平均质量: 481.6318
• 单一同位素质量: 481.28416077
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)Cn1ccc(n1)C)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C30H35N5O/c1-21-7-5-10-25(15-21)30-27(17-26-16-23-8-6-9-24(23)18-28(26)31-30)19-34(14-13-33(3)4)29(36)20-35-12-11-22(2)32-35/h5,7,10-12,15-18H,6,8-9,13-14,19-20H2,1-4H3
• InChIKey: PUIAUODFKVWTNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2380853
• LogD (pH = 7.4): 4.006823
• Log P: 5.105824
• 摩尔折射率: 156.4927 cm^3
• 极化性: 58.177425 Å^3
• 极化表面积: 54.26 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: 5.63
• LOG S: -5.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7