ethyl 4-{[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 482478
• 分子式: C16H19ClN6O3
• 平均质量: 378.81346
• 单一同位素质量: 378.12071618
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C16H19ClN6O3/c1-2-26-16(25)22-7-5-21(6-8-22)15(24)20-12-3-4-14(13(17)9-12)23-11-18-10-19-23/h3-4,9-11H,2,5-8H2,1H3,(H,20,24)
• InChIKey: LPENYWQIVTXHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3781242
• LogD (pH = 7.4): 1.378218
• Log P: 1.3782194
• 摩尔折射率: 98.4252 cm^3
• 极化性: 36.74836 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4