3-chloro-4-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 542462
• 分子式: C14H11ClFN3OS
• 平均质量: 323.7730432
• 单一同位素质量: 323.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1c[nH]nc1
• InChI: InChI=1S/C14H11ClFN3OS/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(20)17-5-4-8-6-18-19-7-8/h1-3,6-7H,4-5H2,(H,17,20)(H,18,19)
• InChIKey: BYBZPPVTWDXEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350207
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1199503
• LogD (pH = 7.4): 3.120089
• Log P: 3.1200914
• 摩尔折射率: 81.2335 cm^3
• 极化性: 31.06548 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4