N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 527901
• 分子式: C26H25ClN4O4
• 平均质量: 492.9541
• 单一同位素质量: 492.15643298
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1cc(Cl)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C26H25ClN4O4/c1-16-9-22(30(2)29-16)26(32)31(7-8-33-3)14-19-10-18-12-23-24(35-15-34-23)13-21(18)28-25(19)17-5-4-6-20(27)11-17/h4-6,9-13H,7-8,14-15H2,1-3H3
• InChIKey: IAQCDJMLJYCFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-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): 3.8443315
• LogD (pH = 7.4): 3.845955
• Log P: 3.8459756
• 摩尔折射率: 143.2155 cm^3
• 极化性: 53.029217 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.51
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6