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

• ChemBase编号: 530297
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: n1(c(nc(n1)C)Cc1nc(n[nH]1)c1ccccc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1[nH]nc(n1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C17H15N7/c1-12-19-16(24(23-12)15-9-5-6-10-18-15)11-14-20-17(22-21-14)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21,22)
• InChIKey: UVYGZLMQQACXPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6178875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.662081
• LogD (pH = 7.4): 3.6377113
• Log P: 3.6625047
• 摩尔折射率: 103.2872 cm^3
• 极化性: 34.270447 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4