[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 778194
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1c(C)n[nH]c1C)c1ccsc1
• InChI: InChI=1S/C22H24N4OS/c1-14-20(15(2)26-25-14)6-8-23-12-18-10-16-4-5-19(27-3)11-21(16)24-22(18)17-7-9-28-13-17/h4-5,7,9-11,13,23H,6,8,12H2,1-3H3,(H,25,26)
• InChIKey: JDWUSCBCPZESFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77977794
• LogD (pH = 7.4): 1.5788308
• Log P: 3.9933455
• 摩尔折射率: 114.3567 cm^3
• 极化性: 46.006435 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.73
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6