1-(4-fluorophenyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 342829
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(c(nc(n1)CC(C)C)CCc1cn(nc1)C)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCc1cnn(c1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN5/c1-13(2)10-17-21-18(9-4-14-11-20-23(3)12-14)24(22-17)16-7-5-15(19)6-8-16/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: SDDMZRCBDXIZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-isobutyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 4.137569
• LogD (pH = 7.4): 4.1379247
• Log P: 4.1379294
• 摩尔折射率: 104.8781 cm^3
• 极化性: 35.149204 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.68
• LOG S: -4.73
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6