3-chloro-4-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 316078
• 分子式: C15H13ClFN3O2S
• 平均质量: 353.7990232
• 单一同位素质量: 353.04010357
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H13ClFN3O2S/c1-22-7-9-5-8(19-20-9)6-18-15(21)14-13(16)12-10(17)3-2-4-11(12)23-14/h2-5H,6-7H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HVEIVPTVZIJFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.763612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7086413
• LogD (pH = 7.4): 2.708661
• Log P: 2.70868
• 摩尔折射率: 87.4009 cm^3
• 极化性: 33.62526 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5