{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 364286
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(Cc1n[nH]cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN(Cc3n[nH]cc3)C)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN4O2/c1-28(14-19-7-8-25-27-19)13-17-9-16-11-21(29-2)22(30-3)12-20(16)26-23(17)15-5-4-6-18(24)10-15/h4-12H,13-14H2,1-3H3,(H,25,27)
• InChIKey: RCBWMQFAZBHMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5508022
• LogD (pH = 7.4): 4.1717997
• Log P: 4.5042043
• 摩尔折射率: 118.7952 cm^3
• 极化性: 48.258923 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.07
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7