N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 328532
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3oc(cc3)OC)CCCC2)cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O4/c1-15-14-16(2)27(25-15)18-9-7-17(8-10-18)24-22(28)19-6-4-5-13-26(19)23(29)20-11-12-21(30-3)31-20/h7-12,14,19H,4-6,13H2,1-3H3,(H,24,28)
• InChIKey: UAQIXRBYZBOTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(5-methoxy-2-furoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2663765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6531477
• LogD (pH = 7.4): 2.6544456
• Log P: 2.6544623
• 摩尔折射率: 117.3893 cm^3
• 极化性: 44.285484 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.88
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4