N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 617801
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1ccc(cc1)C)CCN(C)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C29H35N5O3/c1-19-8-10-21(11-9-19)27-22(17-23-25(36-6)12-13-26(37-7)28(23)30-27)18-34(15-14-32(3)4)29(35)24-16-20(2)31-33(24)5/h8-13,16-17H,14-15,18H2,1-7H3
• InChIKey: RMLJEMGNXDJMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.028054
• LogD (pH = 7.4): 2.7840056
• Log P: 3.8823965
• 摩尔折射率: 157.587 cm^3
• 极化性: 58.221325 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.7
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6