3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

• ChemBase编号: 820223
• 分子式: C17H13N5
• 平均质量: 287.31862
• 单一同位素质量: 287.11709544
• SMILES: n1(c2ncc(c3cc4c(nc3)cccc4)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H13N5/c1-12-6-14(9-19-17(12)22-10-20-21-11-22)15-7-13-4-2-3-5-16(13)18-8-15/h2-11H,1H3
• InChIKey: MSPKNYDQUAARJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• IUPAC传统名: 3-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• 别名: 3-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4493372
• LogD (pH = 7.4): 2.470767
• Log P: 2.4710453
• 摩尔折射率: 96.4779 cm^3
• 极化性: 34.371284 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.0
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2