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

• ChemBase编号: 577982
• 分子式: C14H17F3N4OS
• 平均质量: 346.3711896
• 单一同位素质量: 346.10751684
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H17F3N4OS/c1-8-4-5-23-12(8)10(21(2)3)7-18-13(22)9-6-11(20-19-9)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: WDZZLWZFISGVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.621881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07141128
• LogD (pH = 7.4): 1.8021041
• Log P: 2.1620574
• 摩尔折射率: 83.4327 cm^3
• 极化性: 30.128462 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6