3-cyclopropyl-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 853839
• 分子式: C18H18F3N5
• 平均质量: 361.3642296
• 单一同位素质量: 361.15143026
• SMILES: c1(nc(nn1c1cc(C(F)(F)F)ccc1)C1CC1)C(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(c1nc(nn1c1cccc(c1)C(F)(F)F)C1CC1)C
• InChI: InChI=1S/C18H18F3N5/c1-11-9-22-25(10-11)12(2)17-23-16(13-6-7-13)24-26(17)15-5-3-4-14(8-15)18(19,20)21/h3-5,8-10,12-13H,6-7H2,1-2H3
• InChIKey: UTWYPSBREMCUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[1-(4-methylpyrazol-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1H-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): 4.6893773
• LogD (pH = 7.4): 4.6895075
• Log P: 4.6895094
• 摩尔折射率: 103.9692 cm^3
• 极化性: 34.044834 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.28
• LOG S: -4.64
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5