N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 442594
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccc(cc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N6O/c1-17-2-6-20(7-3-17)28-16-18(14-25-28)15-27-12-9-21(10-13-27)29-22(8-11-24-29)26-23(30)19-4-5-19/h2-3,6-8,11,14,16,19,21H,4-5,9-10,12-13,15H2,1H3,(H,26,30)
• InChIKey: RONWQJSGASFTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42248973
• LogD (pH = 7.4): 2.1827826
• Log P: 2.8584225
• 摩尔折射率: 129.9435 cm^3
• 极化性: 45.170235 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.45
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6