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

• ChemBase编号: 387558
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: n1(c2ncc(c(c2)C)c2ccc(N)cc2)cnnc1
• Canonical SMILES: Nc1ccc(cc1)c1cnc(cc1C)n1cnnc1
• InChI: InChI=1S/C14H13N5/c1-10-6-14(19-8-17-18-9-19)16-7-13(10)11-2-4-12(15)5-3-11/h2-9H,15H2,1H3
• InChIKey: DRBAYVXHUMKJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4431679
• LogD (pH = 7.4): 1.4839292
• Log P: 1.4844645
• 摩尔折射率: 87.257 cm^3
• 极化性: 28.824558 Å^3
• 极化表面积: 69.62 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.92
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2