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

• ChemBase编号: 358687
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CCCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O3/c1-15-13-16(2)28(26-15)20-10-8-19(9-11-20)25-23(29)22-7-5-6-12-27(22)24(30)21-14-17(3)31-18(21)4/h8-11,13-14,22H,5-7,12H2,1-4H3,(H,25,29)
• InChIKey: XNNQDFBDPURYJA-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-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,5-dimethyl-3-furoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2006495
• LogD (pH = 7.4): 3.2019475
• Log P: 3.2019641
• 摩尔折射率: 122.0947 cm^3
• 极化性: 45.27523 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.8
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4