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

• ChemBase编号: 360078
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: n1(c2ncc(cc2C)c2ccc(c3[nH]ncc3)cc2)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C17H14N6/c1-12-8-15(9-18-17(12)23-10-20-21-11-23)13-2-4-14(5-3-13)16-6-7-19-22-16/h2-11H,1H3,(H,19,22)
• InChIKey: YRJHJNBNYOGGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.022218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1735275
• LogD (pH = 7.4): 2.184647
• Log P: 2.1848009
• 摩尔折射率: 101.2577 cm^3
• 极化性: 35.47309 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: 2.16
• LOG S: -3.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3