N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 597114
• 分子式: C13H19F3N4OS
• 平均质量: 336.3763696
• 单一同位素质量: 336.12316691
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4OS/c1-22-7-6-20-4-2-9(3-5-20)17-12(21)10-8-11(19-18-10)13(14,15)16/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19)
• InChIKey: WXXOWMKWYQIHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.115154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6622343
• LogD (pH = 7.4): -0.00785473
• Log P: 0.47175577
• 摩尔折射率: 81.7767 cm^3
• 极化性: 29.782936 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: 0.87
• LOG S: -2.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6