methyl 4-{[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 609782
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C16H20N6O3/c1-25-16(24)21-7-5-20(6-8-21)15(23)19-14-4-2-3-13(9-14)10-22-12-17-11-18-22/h2-4,9,11-12H,5-8,10H2,1H3,(H,19,23)
• InChIKey: GHJCLSHHAHEDRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48365882
• LogD (pH = 7.4): 0.48387808
• Log P: 0.48388135
• 摩尔折射率: 104.0261 cm^3
• 极化性: 34.086926 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: -0.8
• LOG S: -2.34
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4