3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 442960
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O2/c1-3-29-19(13-15(2)27-29)21(31)28-12-4-5-16(14-28)6-11-20(30)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: AEEVWTOOJLACAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2035499
• LogD (pH = 7.4): 3.203661
• Log P: 3.2036624
• 摩尔折射率: 124.7828 cm^3
• 极化性: 41.2394 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -7.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5