1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 574274
• 分子式: C17H20F3N3OS
• 平均质量: 371.4204096
• 单一同位素质量: 371.12791794
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20F3N3OS/c1-4-9-23(11-12-5-7-13(25-3)8-6-12)16(24)14-10-15(17(18,19)20)21-22(14)2/h5-8,10H,4,9,11H2,1-3H3
• InChIKey: LSDXBQAMPXRKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[4-(methylthio)benzyl]-N-propyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1148186
• LogD (pH = 7.4): 4.114819
• Log P: 4.114819
• 摩尔折射率: 105.9565 cm^3
• 极化性: 34.66193 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7