{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 681283
• 分子式: C23H23ClN4
• 平均质量: 390.90852
• 单一同位素质量: 390.16112444
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1c(nn(c1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNCc1cn(nc1C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN4/c1-15-7-8-17-10-19(12-25-13-20-14-28(3)27-16(20)2)23(26-22(17)9-15)18-5-4-6-21(24)11-18/h4-11,14,25H,12-13H2,1-3H3
• InChIKey: XQUHMAAATYPTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}[(1,3-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1779747
• LogD (pH = 7.4): 3.7599063
• Log P: 5.1234946
• 摩尔折射率: 125.945 cm^3
• 极化性: 46.735115 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.9
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5