3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 762760
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4O2/c14-13(15,16)10-6-9(18-19-10)12(22)20-5-1-2-8(7-20)3-4-11(17)21/h6,8H,1-5,7H2,(H2,17,21)(H,18,19)
• InChIKey: LEHQQXAWHLTDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}propanamide
• 别名: 3-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.339338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73580086
• LogD (pH = 7.4): 0.6903622
• Log P: 0.7364141
• 摩尔折射率: 73.3996 cm^3
• 极化性: 26.568544 Å^3
• 极化表面积: 92.08 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: 2
• Log P: -0.54
• LOG S: -2.37
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5