7-chloro-N,4-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}quinolin-2-amine

• ChemBase编号: 852785
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc2c(c(c1)C)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H20ClN5/c1-11(2)23-10-19-21-17(23)9-22(4)16-7-12(3)14-6-5-13(18)8-15(14)20-16/h5-8,10-11H,9H2,1-4H3
• InChIKey: CBIYWMPGEGNHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,4-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}quinolin-2-amine
• IUPAC传统名: 7-chloro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,4-dimethylquinolin-2-amine
• 别名: 7-chloro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,4-dimethylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2648602
• LogD (pH = 7.4): 3.658222
• Log P: 3.6666448
• 摩尔折射率: 95.7421 cm^3
• 极化性: 36.354733 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4