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

• ChemBase编号: 764671
• 分子式: C13H11ClFN5OS2
• 平均质量: 371.8407432
• 单一同位素质量: 371.0077579
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H11ClFN5OS2/c1-20-13(17-18-19-20)22-6-5-16-12(21)11-10(14)9-7(15)3-2-4-8(9)23-11/h2-4H,5-6H2,1H3,(H,16,21)
• InChIKey: YILRLYBLIYFBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.395456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0367415
• LogD (pH = 7.4): 3.036741
• Log P: 3.0367415
• 摩尔折射率: 102.1795 cm^3
• 极化性: 34.251064 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5