3-chloro-4-fluoro-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 471197
• 分子式: C14H12ClFN4OS
• 平均质量: 338.7876832
• 单一同位素质量: 338.04043792
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1Cl)c(F)ccc2)Cn1cncn1
• InChI: InChI=1S/C14H12ClFN4OS/c1-8(5-20-7-17-6-18-20)19-14(21)13-12(15)11-9(16)3-2-4-10(11)22-13/h2-4,6-8H,5H2,1H3,(H,19,21)
• InChIKey: WQBWGUWUZRHZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7621713
• LogD (pH = 7.4): 2.762406
• Log P: 2.7624092
• 摩尔折射率: 94.7638 cm^3
• 极化性: 32.057922 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4