3-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 757852
• 分子式: C10H8F3N5S
• 平均质量: 287.2642296
• 单一同位素质量: 287.04525094
• SMILES: c12c(nn(c1sc(c1nc(n[nH]1)C)c2)C)C(F)(F)F
• Canonical SMILES: Cc1n[nH]c(n1)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C10H8F3N5S/c1-4-14-8(16-15-4)6-3-5-7(10(11,12)13)17-18(2)9(5)19-6/h3H,1-2H3,(H,14,15,16)
• InChIKey: OBUTYFHALZKLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• 别名: 1-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.638149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7570693
• LogD (pH = 7.4): 2.733704
• Log P: 2.7573984
• 摩尔折射率: 85.2927 cm^3
• 极化性: 23.661198 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 1