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

• ChemBase编号: 614846
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)CCn1ccc(n1)C)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C31H37N5O/c1-22-7-5-10-26(17-22)31-28(19-27-18-24-8-6-9-25(24)20-29(27)32-31)21-35(16-15-34(3)4)30(37)12-14-36-13-11-23(2)33-36/h5,7,10-11,13,17-20H,6,8-9,12,14-16,21H2,1-4H3
• InChIKey: OIWLGZQYWQXMAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4748764
• LogD (pH = 7.4): 4.243795
• Log P: 5.3428364
• 摩尔折射率: 161.1921 cm^3
• 极化性: 60.024654 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 5.73
• LOG S: -6.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8