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

• ChemBase编号: 600669
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: c1(n(cnn1)C(C)C)CN(c1c2c(cc(cc2)Cl)ncc1)C
• Canonical SMILES: Clc1ccc2c(c1)nccc2N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H18ClN5/c1-11(2)22-10-19-20-16(22)9-21(3)15-6-7-18-14-8-12(17)4-5-13(14)15/h4-8,10-11H,9H2,1-3H3
• InChIKey: QVXANJTYOFOICQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3779554
• LogD (pH = 7.4): 2.3726206
• Log P: 2.558766
• 摩尔折射率: 90.3874 cm^3
• 极化性: 34.59181 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: 3.2
• LOG S: -4.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4