3-(2-fluorophenyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 613325
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H17FN4OS2/c1-24-10-16-20-11(9-25-16)6-7-19-17(23)15-8-14(21-22-15)12-4-2-3-5-13(12)18/h2-5,8-9H,6-7,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: WBGAHCMPRAKVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.076825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.885696
• LogD (pH = 7.4): 2.8770914
• Log P: 2.8859148
• 摩尔折射率: 99.4977 cm^3
• 极化性: 38.402843 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7