2-(pyrrolidine-1-carbonyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 376666
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)c1n[nH]cn1)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(14-5-3-13(4-6-14)16-20-12-21-22-16)24-10-7-19-11-15(24)18(26)23-8-1-2-9-23/h3-6,12,15,19H,1-2,7-11H2,(H,20,21,22)
• InChIKey: IYJKOTOBZGMDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 2-(1-pyrrolidinylcarbonyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.440073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.189386
• LogD (pH = 7.4): 0.21436621
• Log P: 0.38450378
• 摩尔折射率: 108.9443 cm^3
• 极化性: 37.22809 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3