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

• ChemBase编号: 847992
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: n1c(nc(n1c1cc(ncc1)C)C)c1ncccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C)c1ccccn1
• InChI: InChI=1S/C14H13N5/c1-10-9-12(6-8-15-10)19-11(2)17-14(18-19)13-5-3-4-7-16-13/h3-9H,1-2H3
• InChIKey: AYUSVUSOGSMFIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51950103
• LogD (pH = 7.4): 1.3064027
• Log P: 2.0083816
• 摩尔折射率: 83.3513 cm^3
• 极化性: 28.54976 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: 1.91
• LOG S: -2.67
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2