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

• ChemBase编号: 676872
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(nn(c1Cc1c([nH]nc1C)C)CCc1ccccc1)C1CC1
• Canonical SMILES: Cc1[nH]nc(c1Cc1nc(nn1CCc1ccccc1)C1CC1)C
• InChI: InChI=1S/C19H23N5/c1-13-17(14(2)22-21-13)12-18-20-19(16-8-9-16)23-24(18)11-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,21,22)
• InChIKey: UEFIDRMNTXHTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.57558
• LogD (pH = 7.4): 3.5789638
• Log P: 3.5790071
• 摩尔折射率: 108.1179 cm^3
• 极化性: 35.77498 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6