5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 600730
• 分子式: C13H10F5N5S
• 平均质量: 363.309016
• 单一同位素质量: 363.05770745
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(F)(F)F)c1nn(cc1)C(F)F
• Canonical SMILES: FC(n1ccc(n1)c1nc(nn1CC(F)(F)F)Cc1cccs1)F
• InChI: InChI=1S/C13H10F5N5S/c14-12(15)22-4-3-9(20-22)11-19-10(6-8-2-1-5-24-8)21-23(11)7-13(16,17)18/h1-5,12H,6-7H2
• InChIKey: NREDEFOOEQJMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(difluoromethyl)pyrazol-3-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-(2-thienylmethyl)-1-(2,2,2-trifluoroethyl)-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): 4.436974
• LogD (pH = 7.4): 4.436978
• Log P: 4.436978
• 摩尔折射率: 109.4637 cm^3
• 极化性: 27.982967 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: 2.84
• LOG S: -4.27
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6