ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 394915
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(NC(=O)NC2CCN(C(=O)OCC)CC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccnn1C
• InChI: InChI=1S/C13H21N5O3/c1-3-21-13(20)18-8-5-10(6-9-18)15-12(19)16-11-4-7-14-17(11)2/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,15,16,19)
• InChIKey: UMZFGYDQGARAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(2-methylpyrazol-3-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(1-methyl-1H-pyrazol-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.3495865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1520343
• LogD (pH = 7.4): -0.15196402
• Log P: -0.15196267
• 摩尔折射率: 88.7456 cm^3
• 极化性: 29.079823 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.66
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4