N-[2-(1H-pyrazol-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 557584
• 分子式: C16H13F3N4OS
• 平均质量: 366.3608296
• 单一同位素质量: 366.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H13F3N4OS/c17-16(18,19)12-3-1-11(2-4-12)15-23-13(9-25-15)14(24)20-6-5-10-7-21-22-8-10/h1-4,7-9H,5-6H2,(H,20,24)(H,21,22)
• InChIKey: HOUBAVZMCYJASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrazol-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-pyrazol-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[2-(1H-pyrazol-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.312001
• LogD (pH = 7.4): 3.3121405
• Log P: 3.3121424
• 摩尔折射率: 98.9998 cm^3
• 极化性: 32.47504 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: 2.96
• LOG S: -4.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6