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

• ChemBase编号: 432922
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H25N5O3/c1-5-23-15(22)20-8-6-12(7-9-20)16-14(21)17-13-10(2)18-19(4)11(13)3/h12H,5-9H2,1-4H3,(H2,16,17,21)
• InChIKey: FWADSWTYPWVSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08894242
• LogD (pH = 7.4): 0.089627154
• Log P: 0.08967782
• 摩尔折射率: 99.2335 cm^3
• 极化性: 32.583237 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: 1.05
• LOG S: -2.46
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4