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

• ChemBase编号: 361959
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1(nc(c(c1C)C)C)Cc1n(cnn1)c1cnccc1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1nncn1c1cccnc1
• InChI: InChI=1S/C14H16N6/c1-10-11(2)18-20(12(10)3)8-14-17-16-9-19(14)13-5-4-6-15-7-13/h4-7,9H,8H2,1-3H3
• InChIKey: KTIOQYWOLZWUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48282975
• LogD (pH = 7.4): 0.62588495
• Log P: 0.6281387
• 摩尔折射率: 99.6911 cm^3
• 极化性: 29.088129 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.56
• LOG S: -2.49
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3