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

• ChemBase编号: 691106
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)Cc1ccncc1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1Cc1ccncc1)C
• InChI: InChI=1S/C13H14N6/c1-10-7-13(18(2)17-10)19-9-15-16-12(19)8-11-3-5-14-6-4-11/h3-7,9H,8H2,1-2H3
• InChIKey: NQESGOXIRYNTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.3

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0992912
• LogD (pH = 7.4): 0.16333531
• Log P: 0.164212
• 摩尔折射率: 93.9765 cm^3
• 极化性: 26.645826 Å^3
• 极化表面积: 61.42 Å^2