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

• ChemBase编号: 729201
• 分子式: C16H15ClFN3O2S
• 平均质量: 367.8256032
• 单一同位素质量: 367.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H15ClFN3O2S/c1-20-8-10(7-19-20)9-21(5-6-22)16(23)15-14(17)13-11(18)3-2-4-12(13)24-15/h2-4,7-8,22H,5-6,9H2,1H3
• InChIKey: YRTFKXNUWPGNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4885998
• LogD (pH = 7.4): 2.4886792
• Log P: 2.4886801
• 摩尔折射率: 102.8835 cm^3
• 极化性: 35.31065 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5