3-chloro-4-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 344841
• 分子式: C16H13ClFN3OS
• 平均质量: 349.8103232
• 单一同位素质量: 349.04518895
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1cnccn1
• InChI: InChI=1S/C16H13ClFN3OS/c1-9(7-10-8-19-5-6-20-10)21-16(22)15-14(17)13-11(18)3-2-4-12(13)23-15/h2-6,8-9H,7H2,1H3,(H,21,22)
• InChIKey: PTVUPLIOIDRBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.523073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8269565
• LogD (pH = 7.4): 2.8269606
• Log P: 2.8269608
• 摩尔折射率: 87.0733 cm^3
• 极化性: 34.285404 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4