3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 738982
• 分子式: C30H37N5O
• 平均质量: 483.64768
• 单一同位素质量: 483.29981083
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)cccc2C)c1cc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1nc(cc1C)C)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C30H37N5O/c1-21-9-7-11-25(17-21)30-27(19-26-12-8-10-22(2)29(26)31-30)20-34(16-15-33(5)6)28(36)13-14-35-24(4)18-23(3)32-35/h7-12,17-19H,13-16,20H2,1-6H3
• InChIKey: GCZZDTVFYMVXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(3,5-dimethylpyrazol-1-yl)-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 极化性: 58.923065 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1857877
• LogD (pH = 7.4): 3.9491649
• Log P: 5.048134
• 摩尔折射率: 158.5018 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 5.49
• LOG S: -5.98