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

• ChemBase编号: 343063
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-17(14-23-25(16)2)15-26-12-4-3-6-20(26)21(28)24-18-7-9-19(10-8-18)27-13-5-11-22-27/h5,7-11,13-14,20H,3-4,6,12,15H2,1-2H3,(H,24,28)
• InChIKey: CYIFLOXRQRWIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0039953
• LogD (pH = 7.4): 2.4285188
• Log P: 2.6024902
• 摩尔折射率: 123.2647 cm^3
• 极化性: 42.211605 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.72
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5