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

• ChemBase编号: 427522
• 分子式: C17H15F3N4OS
• 平均质量: 380.3874096
• 单一同位素质量: 380.09186678
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H15F3N4OS/c1-23(16(25)13-8-14(17(18,19)20)22-24(13)2)9-12-10-26-15(21-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
• InChIKey: NEXISFNCFFBTES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3721983
• LogD (pH = 7.4): 3.372305
• Log P: 3.3723063
• 摩尔折射率: 113.7128 cm^3
• 极化性: 34.21329 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5