1-(1-ethyl-1H-pyrazole-5-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 472241
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(n4nccc4)cc3)CCCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-2-26-19(11-13-23-26)21(29)25-14-4-3-6-18(25)20(28)24-16-7-9-17(10-8-16)27-15-5-12-22-27/h5,7-13,15,18H,2-4,6,14H2,1H3,(H,24,28)
• InChIKey: IWLJQJUJSKSDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-5-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2-ethylpyrazole-3-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0362628
• LogD (pH = 7.4): 2.0363326
• Log P: 2.0363336
• 摩尔折射率: 123.0702 cm^3
• 极化性: 41.773216 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.41
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5