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

• ChemBase编号: 529274
• 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)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4OS/c1-23-8-10(7-21-23)6-20-14(24)13-9-25-15(22-13)11-2-4-12(5-3-11)16(17,18)19/h2-5,7-9H,6H2,1H3,(H,20,24)
• InChIKey: ORIIQKZIISSMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1470761
• LogD (pH = 7.4): 3.1471562
• Log P: 3.1471572
• 摩尔折射率: 109.4608 cm^3
• 极化性: 32.399555 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5