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

• ChemBase编号: 497910
• 分子式: C11H11F3N4OS2
• 平均质量: 336.3564496
• 单一同位素质量: 336.03263765
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4OS2/c1-20-5-9-16-6(4-21-9)3-15-10(19)7-2-8(18-17-7)11(12,13)14/h2,4H,3,5H2,1H3,(H,15,19)(H,17,18)
• InChIKey: WTUWGUVWNSCEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.362775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7361925
• LogD (pH = 7.4): 1.693066
• Log P: 1.7368232
• 摩尔折射率: 75.4194 cm^3
• 极化性: 27.351278 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6