3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazole

• ChemBase编号: 835560
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c2n(cnn2)c2ccccc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nncn1c1ccccc1)C
• InChI: InChI=1S/C14H15N5/c1-3-18-9-13(11(2)17-18)14-16-15-10-19(14)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
• InChIKey: XLVUORKVMVEGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazole
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-1,2,4-triazole
• 别名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7164757
• LogD (pH = 7.4): 1.7167634
• Log P: 1.7167671
• 摩尔折射率: 107.5677 cm^3
• 极化性: 28.998447 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.72
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3