N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 367468
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)10-15-5-7-16(8-6-15)12-24-9-3-4-17(13-24)21-20(26)18-11-19(25)23-22-18/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,21,26)(H2,22,23,25)
• InChIKey: MIPQCIFEUJSKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.985541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41111904
• LogD (pH = 7.4): 0.61906046
• Log P: 0.56541103
• 摩尔折射率: 114.3005 cm^3
• 极化性: 39.409298 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6