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

• ChemBase编号: 552959
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)c3ncc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N6O2/c1-15-12-17(3)29(27-15)20-6-4-19(5-7-20)26-22(30)18-8-10-28(11-9-18)23(31)21-14-24-16(2)13-25-21/h4-7,12-14,18H,8-11H2,1-3H3,(H,26,30)
• InChIKey: CTANPEBUPWMOBY-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-methylpyrazine-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2759604
• LogD (pH = 7.4): 1.2772598
• Log P: 1.2772764
• 摩尔折射率: 119.5976 cm^3
• 极化性: 44.857468 Å^3
• 极化表面积: 93.01 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: 1.05
• LOG S: -7.43
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4