4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2-phenylethyl)-4H-1,2,4-triazole

• ChemBase编号: 340611
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(n2c(nnc2)CCc2ccccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5/c1-12-10-15(19(2)18-12)20-11-16-17-14(20)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: NYOBZWPVWZRKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2-phenylethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2-phenylethyl)-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): 1.8168731
• LogD (pH = 7.4): 1.8263313
• Log P: 1.8264531
• 摩尔折射率: 100.7344 cm^3
• 极化性: 29.302654 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.01
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4