3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 817939
• 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(c1ncnn1C)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NC(c1ncnn1C)C
• InChI: InChI=1S/C14H12ClFN4OS/c1-7(13-17-6-18-20(13)2)19-14(21)12-11(15)10-8(16)4-3-5-9(10)22-12/h3-7H,1-2H3,(H,19,21)
• InChIKey: BCEFDCVFGHPANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.368739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9104755
• LogD (pH = 7.4): 2.9105163
• Log P: 2.9105172
• 摩尔折射率: 94.6895 cm^3
• 极化性: 31.98033 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3