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

• ChemBase编号: 506999
• 分子式: C12H12ClF3N4OS
• 平均质量: 352.7630896
• 单一同位素质量: 352.03724436
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C(c1nccs1)C
• InChI: InChI=1S/C12H12ClF3N4OS/c1-6(10-17-4-5-22-10)19(2)11(21)8-7(13)9(12(14,15)16)18-20(8)3/h4-6H,1-3H3
• InChIKey: XPLMIDKCNVGIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-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): 2.5118723
• LogD (pH = 7.4): 2.5120373
• Log P: 2.5120394
• 摩尔折射率: 87.7591 cm^3
• 极化性: 28.081442 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3