3-chloro-4-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 762128
• 分子式: C16H10ClFN4OS
• 平均质量: 360.7932032
• 单一同位素质量: 360.02478786
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H10ClFN4OS/c17-13-12-10(18)3-1-4-11(12)24-14(13)16(23)20-7-9-8-21-22-6-2-5-19-15(9)22/h1-6,8H,7H2,(H,20,23)
• InChIKey: HSEGQJTXWSJYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2069542
• LogD (pH = 7.4): 3.2069721
• Log P: 3.2069728
• 摩尔折射率: 100.5067 cm^3
• 极化性: 34.47909 Å^3
• 极化表面积: 59.29 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: 3.25
• LOG S: -5.72
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3