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

• ChemBase编号: 362881
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)c3cocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cocc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N4O3/c1-15-13-16(2)26(24-15)20-5-3-19(4-6-20)23-21(27)17-7-10-25(11-8-17)22(28)18-9-12-29-14-18/h3-6,9,12-14,17H,7-8,10-11H2,1-2H3,(H,23,27)
• InChIKey: OITWTIQBUNDMPG-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-(furan-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-furoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3343318
• LogD (pH = 7.4): 2.3356297
• Log P: 2.3356464
• 摩尔折射率: 112.2053 cm^3
• 极化性: 41.747192 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: 1.78
• LOG S: -5.91
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4