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

• ChemBase编号: 424129
• 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)NCCc1n(cnn1)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1nncn1C
• InChI: InChI=1S/C14H12ClFN4OS/c1-20-7-18-19-10(20)5-6-17-14(21)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4,7H,5-6H2,1H3,(H,17,21)
• InChIKey: JPABKASEWRGPKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9820089
• LogD (pH = 7.4): 1.9821771
• Log P: 1.9821796
• 摩尔折射率: 84.8852 cm^3
• 极化性: 31.989824 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: 2.55
• LOG S: -3.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4