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

• ChemBase编号: 457618
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-15-14-16(2)28(25-15)19-6-4-18(5-7-19)24-21(29)17-9-12-27(13-10-17)22(30)20-8-11-23-26(20)3/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: PEYYUTKDTDJLIC-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-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5419326
• LogD (pH = 7.4): 1.5432452
• Log P: 1.543262
• 摩尔折射率: 128.4728 cm^3
• 极化性: 43.4556 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -6.47
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4