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

• ChemBase编号: 692948
• 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)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C16H13F3N4OS/c1-23(8-12-6-7-20-22-12)15(24)13-9-25-14(21-13)10-2-4-11(5-3-10)16(17,18)19/h2-7,9H,8H2,1H3,(H,20,22)
• InChIKey: UPGZWCONTQKQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3285704
• LogD (pH = 7.4): 3.3286283
• Log P: 3.328629
• 摩尔折射率: 98.6193 cm^3
• 极化性: 32.474308 Å^3
• 极化表面积: 61.88 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: 2.3
• LOG S: -3.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5