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

• ChemBase编号: 657403
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1sccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C25H26N4O4S/c1-16-10-20(28(2)27-16)25(30)29(7-5-8-31-3)14-18-11-17-12-21-22(33-15-32-21)13-19(17)26-24(18)23-6-4-9-34-23/h4,6,9-13H,5,7-8,14-15H2,1-3H3
• InChIKey: KGEIGFGSUAWSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1,3-dimethyl-N-{[6-(thiophen-2-yl)-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-(thiophen-2-yl)-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-thienyl)[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): 3.077966
• LogD (pH = 7.4): 3.0790253
• Log P: 3.0790389
• 摩尔折射率: 140.166 cm^3
• 极化性: 51.67406 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: 4.02
• LOG S: -4.77
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7