4-chloro-1-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 608103
• 分子式: C13H13ClF3N3OS
• 平均质量: 351.7750296
• 单一同位素质量: 351.04199539
• SMILES: c1(c(c(n(n1)C)C(=O)NCCc1c(ccs1)C)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCc1sccc1C
• InChI: InChI=1S/C13H13ClF3N3OS/c1-7-4-6-22-8(7)3-5-18-12(21)10-9(14)11(13(15,16)17)19-20(10)2/h4,6H,3,5H2,1-2H3,(H,18,21)
• InChIKey: HBQQVONLAFGXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[2-(3-methyl-2-thienyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7026038
• LogD (pH = 7.4): 3.702603
• Log P: 3.7026038
• 摩尔折射率: 90.6296 cm^3
• 极化性: 28.773369 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5