8-{5-[(4-chloro-1H-pyrazol-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 635040
• 分子式: C16H13ClN6
• 平均质量: 324.76762
• 单一同位素质量: 324.08902213
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)Cn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)Cc1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H13ClN6/c1-11-20-15(10-22-9-13(17)8-19-22)23(21-11)14-6-2-4-12-5-3-7-18-16(12)14/h2-9H,10H2,1H3
• InChIKey: VCYNTXVTRNKZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(4-chloro-1H-pyrazol-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{5-[(4-chloropyrazol-1-yl)methyl]-3-methyl-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{5-[(4-chloro-1H-pyrazol-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7877383
• LogD (pH = 7.4): 2.79006
• Log P: 2.7900898
• 摩尔折射率: 99.7873 cm^3
• 极化性: 34.956806 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.89
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3