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

• ChemBase编号: 748836
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1CCc1c(C)n[nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N5/c1-12-16(13(2)20-19-12)9-10-17-21-18-11-22(17)14(3)15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3,(H,19,20)
• InChIKey: UMTIXLZBHZDFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1-phenylethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1-phenylethyl)-1,2,4-triazole
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1-phenylethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.282352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2916045
• LogD (pH = 7.4): 2.2960799
• Log P: 2.296137
• 摩尔折射率: 90.3493 cm^3
• 极化性: 32.91061 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5