ethyl 4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 564346
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1c(C)nn(c1C)CCC
• InChI: InChI=1S/C16H27N5O3/c1-5-7-21-13(4)14(12(3)18-21)17-15(22)19-8-10-20(11-9-19)16(23)24-6-2/h5-11H2,1-4H3,(H,17,22)
• InChIKey: HBWXMIIVJRGXKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.300611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0123134
• LogD (pH = 7.4): 1.0129372
• Log P: 1.0129977
• 摩尔折射率: 104.0018 cm^3
• 极化性: 34.412663 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5