N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 536413
• 分子式: C19H19F3N4O3S3
• 平均质量: 504.5693696
• 单一同位素质量: 504.05713815
• SMILES: n1(c(nnc1CNS(=O)(=O)c1sccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1c(nnc1SCC1CCCO1)CNS(=O)(=O)c1cccs1)(F)F
• InChI: InChI=1S/C19H19F3N4O3S3/c20-19(21,22)13-4-1-5-14(10-13)26-16(11-23-32(27,28)17-7-3-9-30-17)24-25-18(26)31-12-15-6-2-8-29-15/h1,3-5,7,9-10,15,23H,2,6,8,11-12H2
• InChIKey: SWBNFAJHYZUFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.775635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6987445
• LogD (pH = 7.4): 3.6831298
• Log P: 3.6989622
• 摩尔折射率: 128.1463 cm^3
• 极化性: 45.3959 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.09
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7