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

• ChemBase编号: 739936
• 分子式: C10H9F3N4OS
• 平均质量: 290.2648696
• 单一同位素质量: 290.04491659
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4OS/c1-5-4-19-8(15-5)3-14-9(18)6-2-7(17-16-6)10(11,12)13/h2,4H,3H2,1H3,(H,14,18)(H,16,17)
• InChIKey: SKMIDYCEECGUTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.362019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1225185
• LogD (pH = 7.4): 1.0794177
• Log P: 1.1232486
• 摩尔折射率: 62.9392 cm^3
• 极化性: 22.455542 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3