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

• ChemBase编号: 721452
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(C)(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H30N6O3/c1-21(2,3)25-20(29)26-13-10-15(11-14-26)27-18(9-12-22-27)24-19(28)23-16-7-5-6-8-17(16)30-4/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,25,29)(H2,23,24,28)
• InChIKey: DZGULYNAISGAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721184
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6758628
• LogD (pH = 7.4): 1.675728
• Log P: 1.6759256
• 摩尔折射率: 127.774 cm^3
• 极化性: 43.475254 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: 2.0
• LOG S: -6.64
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4