1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 835549
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C23H26N4O3/c1-3-27-20(14-16(2)25-27)23(29)26-12-4-6-18(15-26)22(28)24-19-10-8-17(9-11-19)21-7-5-13-30-21/h5,7-11,13-14,18H,3-4,6,12,15H2,1-2H3,(H,24,28)
• InChIKey: PPCADWADJMAVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.477957
• LogD (pH = 7.4): 2.4780679
• Log P: 2.4780695
• 摩尔折射率: 127.0831 cm^3
• 极化性: 44.264755 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.57
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4