ethyl 4-{[3-(1H-pyrazol-5-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 824438
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C17H21N5O3/c1-2-25-17(24)22-10-8-21(9-11-22)16(23)19-14-5-3-4-13(12-14)15-6-7-18-20-15/h3-7,12H,2,8-11H2,1H3,(H,18,20)(H,19,23)
• InChIKey: CRHCUMZPVGGFHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.914406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2461292
• LogD (pH = 7.4): 1.2462714
• Log P: 1.2462863
• 摩尔折射率: 94.7857 cm^3
• 极化性: 36.320877 Å^3
• 极化表面积: 90.56 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: 0.84
• LOG S: -2.42
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4