3-chloro-4-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 587477
• 分子式: C15H11ClFN3OS
• 平均质量: 335.7837432
• 单一同位素质量: 335.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H11ClFN3OS/c1-8-5-19-9(6-18-8)7-20-15(21)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-6H,7H2,1H3,(H,20,21)
• InChIKey: DCWRDDJOWSDBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3047283
• LogD (pH = 7.4): 2.3047426
• Log P: 2.3047433
• 摩尔折射率: 82.5466 cm^3
• 极化性: 32.380524 Å^3
• 极化表面积: 54.88 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: 3.12
• LOG S: -4.31
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3