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

• ChemBase编号: 600152
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: n1(c(nc(n1)C)c1ccncc1)c1c(cncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1ccncc1)c1ccncc1C
• InChI: InChI=1S/C14H13N5/c1-10-9-16-8-5-13(10)19-14(17-11(2)18-19)12-3-6-15-7-4-12/h3-9H,1-2H3
• InChIKey: SWFIORTUJMHMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-methyl-5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-methyl-4-[3-methyl-5-(pyridin-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 3-methyl-4-(3-methyl-5-pyridin-4-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): 0.92057157
• LogD (pH = 7.4): 1.4810133
• Log P: 1.9203476
• 摩尔折射率: 84.0472 cm^3
• 极化性: 28.532413 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: 1.73
• LOG S: -2.51
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2