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

• ChemBase编号: 704718
• 分子式: C14H14F3N5S
• 平均质量: 341.3546696
• 单一同位素质量: 341.09220113
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(F)(F)F)Cn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)Cc1nc(nn1CC(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C14H14F3N5S/c1-10-6-18-21(7-10)8-13-19-12(5-11-3-2-4-23-11)20-22(13)9-14(15,16)17/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: SXFXUYPGIHSYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 3.584167
• LogD (pH = 7.4): 3.5843396
• Log P: 3.5843418
• 摩尔折射率: 103.706 cm^3
• 极化性: 29.232157 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: 2.95
• LOG S: -4.21
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6