{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 634901
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(cc2c1cc(cc2)C)CN(CCc1c[nH]nc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN(CCc1cn[nH]c1)C
• InChI: InChI=1S/C24H26N4O/c1-17-4-5-20-13-21(16-28(2)11-10-18-14-25-26-15-18)24(27-23(20)12-17)19-6-8-22(29-3)9-7-19/h4-9,12-15H,10-11,16H2,1-3H3,(H,25,26)
• InChIKey: CRRQALXWDABCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3826149
• LogD (pH = 7.4): 2.6357713
• Log P: 4.7784414
• 摩尔折射率: 117.8456 cm^3
• 极化性: 47.511425 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 4.14
• LOG S: -4.54
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7