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

• ChemBase编号: 404881
• 分子式: C15H13ClFN3OS
• 平均质量: 337.7996232
• 单一同位素质量: 337.04518895
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1sc2c(c1Cl)c(F)ccc2)C
• InChI: InChI=1S/C15H13ClFN3OS/c1-8(9-6-18-20(2)7-9)19-15(21)14-13(16)12-10(17)4-3-5-11(12)22-14/h3-8H,1-2H3,(H,19,21)
• InChIKey: CUSLMKGTROGIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3716044
• LogD (pH = 7.4): 3.3716798
• Log P: 3.3716812
• 摩尔折射率: 96.1133 cm^3
• 极化性: 32.815697 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3