1-(difluoromethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 488648
• 分子式: C14H12F2N4OS2
• 平均质量: 354.3980864
• 单一同位素质量: 354.04205946
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C(F)F)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H12F2N4OS2/c1-19(13(21)10-4-5-17-20(10)14(15)16)7-9-8-23-12(18-9)11-3-2-6-22-11/h2-6,8,14H,7H2,1H3
• InChIKey: GMCPPKDXNHWQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-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): 2.8124843
• LogD (pH = 7.4): 2.8125134
• Log P: 2.8125138
• 摩尔折射率: 105.0099 cm^3
• 极化性: 31.454752 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: 1.09
• LOG S: -2.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5