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

• ChemBase编号: 515832
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: c1(cc([nH]n1)C(=O)NCCN1C(CO)CCCC1)C(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O2/c14-13(15,16)11-7-10(18-19-11)12(22)17-4-6-20-5-2-1-3-9(20)8-21/h7,9,21H,1-6,8H2,(H,17,22)(H,18,19)
• InChIKey: SGPXHLOYIMTEBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.501799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6163723
• LogD (pH = 7.4): 0.09467599
• Log P: 0.36045283
• 摩尔折射率: 75.3233 cm^3
• 极化性: 27.440317 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6