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

• ChemBase编号: 742979
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H30N4O4/c1-18-8-5-6-9-22(18)27-21(13-20-14-25-26(36-17-35-25)15-23(20)29-27)16-32(10-7-11-34-4)28(33)24-12-19(2)30-31(24)3/h5-6,8-9,12-15H,7,10-11,16-17H2,1-4H3
• InChIKey: JZPQDMCVFJMOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1,3-dimethyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-2,5-dimethyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrazole-3-carboxamide
• 别名: N-(3-methoxypropyl)-1,3-dimethyl-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-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): 3.8085887
• LogD (pH = 7.4): 3.8152268
• Log P: 3.8153121
• 摩尔折射率: 148.3173 cm^3
• 极化性: 54.780506 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.35
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7