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

• ChemBase编号: 751998
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3nccnc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N6O2/c1-15-13-16(2)28(26-15)18-8-6-17(7-9-18)25-21(29)20-5-3-4-12-27(20)22(30)19-14-23-10-11-24-19/h6-11,13-14,20H,3-5,12H2,1-2H3,(H,25,29)
• InChIKey: IZHGKWWYZXVLCV-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-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-pyrazinylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6117866
• LogD (pH = 7.4): 1.6130847
• Log P: 1.6131014
• 摩尔折射率: 114.5961 cm^3
• 极化性: 43.093555 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: 1.94
• LOG S: -5.15
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4