N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 677933
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H32N6O3/c1-32-20-10-6-5-9-19(20)26-22(30)27-21-11-14-24-29(21)18-12-15-28(16-13-18)23(31)25-17-7-3-2-4-8-17/h5-6,9-11,14,17-18H,2-4,7-8,12-13,15-16H2,1H3,(H,25,31)(H2,26,27,30)
• InChIKey: XAONZBQDTUUPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.72119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4211733
• LogD (pH = 7.4): 2.4210389
• Log P: 2.4212365
• 摩尔折射率: 134.9826 cm^3
• 极化性: 46.42654 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: 3.03
• LOG S: -6.88
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4