3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 648750
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(c(nc(n1)C1CC1)c1n[nH]cc1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1c1n[nH]cc1)C1CC1
• InChI: InChI=1S/C16H17N5/c1-10-4-3-5-14(11(10)2)21-16(13-8-9-17-19-13)18-15(20-21)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,19)
• InChIKey: LUQNGXIHRHUEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-pyrazol-3-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.495117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.29713
• LogD (pH = 7.4): 4.2971354
• Log P: 4.2971387
• 摩尔折射率: 94.1168 cm^3
• 极化性: 31.868883 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.82
• LOG S: -3.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3