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

• ChemBase编号: 748053
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-14-16(13-22-24)15-25-11-3-2-5-19(25)20(27)23-17-6-8-18(9-7-17)26-12-4-10-21-26/h4,6-10,12-14,19H,2-3,5,11,15H2,1H3,(H,23,27)
• InChIKey: DHFVQGRZAOMZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1-methyl-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): 1.0174549
• LogD (pH = 7.4): 2.2905462
• Log P: 2.4029288
• 摩尔折射率: 118.115 cm^3
• 极化性: 40.44829 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: 2.67
• LOG S: -4.17
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5