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

• ChemBase编号: 740162
• 分子式: C16H16ClFN4OS
• 平均质量: 366.8408432
• 单一同位素质量: 366.07173805
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H16ClFN4OS/c1-9-20-10(2)22(21-9)8-4-7-19-16(23)15-14(17)13-11(18)5-3-6-12(13)24-15/h3,5-6H,4,7-8H2,1-2H3,(H,19,23)
• InChIKey: ZBOFABBMWPZKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-fluoro-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): 3.017308
• LogD (pH = 7.4): 3.0182457
• Log P: 3.018258
• 摩尔折射率: 104.2755 cm^3
• 极化性: 35.562122 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: 3.02
• LOG S: -4.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5