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

• ChemBase编号: 593977
• 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)NCCn1nccc1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C16H13F3N4OS/c17-16(18,19)12-4-2-11(3-5-12)15-22-13(10-25-15)14(24)20-7-9-23-8-1-6-21-23/h1-6,8,10H,7,9H2,(H,20,24)
• InChIKey: FDJVZZWAKZRNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.224272
• LogD (pH = 7.4): 3.2244031
• Log P: 3.224405
• 摩尔折射率: 108.9372 cm^3
• 极化性: 32.47629 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.11
• LOG S: -4.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6