ethyl 4-{[1-(propan-2-yl)-1H-pyrazol-5-yl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 596544
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(NC(=O)N2CCN(C(=O)OCC)CC2)n(ncc1)C(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C14H23N5O3/c1-4-22-14(21)18-9-7-17(8-10-18)13(20)16-12-5-6-15-19(12)11(2)3/h5-6,11H,4,7-10H2,1-3H3,(H,16,20)
• InChIKey: TWZNBQCHQZDLJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6653471
• LogD (pH = 7.4): 0.66540843
• Log P: 0.66540986
• 摩尔折射率: 93.4087 cm^3
• 极化性: 30.906376 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.34
• LOG S: -3.06
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4