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

• ChemBase编号: 510481
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C20H28N6O3/c1-14(2)22-20(28)25-12-9-15(10-13-25)26-18(8-11-21-26)24-19(27)23-16-6-4-5-7-17(16)29-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,22,28)(H2,23,24,27)
• InChIKey: PNQDAXGIDPPMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721186
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3952862
• LogD (pH = 7.4): 1.3951513
• Log P: 1.3953489
• 摩尔折射率: 123.1358 cm^3
• 极化性: 41.640175 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: 1.68
• LOG S: -5.91
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3