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

• ChemBase编号: 534624
• 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)NCCCn1ncnc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCCn1cncn1
• InChI: InChI=1S/C14H12ClFN4OS/c15-12-11-9(16)3-1-4-10(11)22-13(12)14(21)18-5-2-6-20-8-17-7-19-20/h1,3-4,7-8H,2,5-6H2,(H,18,21)
• InChIKey: HMBIUVPBHDYSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.405549
• LogD (pH = 7.4): 2.4057906
• Log P: 2.4057941
• 摩尔折射率: 95.2104 cm^3
• 极化性: 32.057957 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5