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

• ChemBase编号: 818455
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c(nn(c1CCc1c([nH]nc1C)C)CCc1ccccc1)C1CC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1nc(nn1CCc1ccccc1)C1CC1)C
• InChI: InChI=1S/C20H25N5/c1-14-18(15(2)23-22-14)10-11-19-21-20(17-8-9-17)24-25(19)13-12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,22,23)
• InChIKey: ZWDJTABXYMUYKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.284437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9950726
• LogD (pH = 7.4): 3.9991937
• Log P: 3.9992464
• 摩尔折射率: 112.7189 cm^3
• 极化性: 37.54063 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7