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

• ChemBase编号: 389383
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: n1(c(nc(n1)C)c1ccc(c2[nH]ncc2)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)c1ccn[nH]1)c1ccccn1
• InChI: InChI=1S/C17H14N6/c1-12-20-17(23(22-12)16-4-2-3-10-18-16)14-7-5-13(6-8-14)15-9-11-19-21-15/h2-11H,1H3,(H,19,21)
• InChIKey: ZXADOGYRRHJMKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.852984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1201756
• LogD (pH = 7.4): 3.1203868
• Log P: 3.1204047
• 摩尔折射率: 100.1775 cm^3
• 极化性: 34.764194 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3