4-{4-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 838161
• 分子式: C19H15N7O3
• 平均质量: 389.3675
• 单一同位素质量: 389.12363738
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)cc(n2nnnc2)ccc1O
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C19H15N7O3/c20-10-13-1-3-14(4-2-13)25-8-7-24(11-18(25)28)19(29)16-9-15(5-6-17(16)27)26-12-21-22-23-26/h1-6,9,12,27H,7-8,11H2
• InChIKey: PFOIOEYSYNXHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 8.621675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1156938
• LogD (pH = 7.4): 1.0908782
• Log P: 1.1160197
• 摩尔折射率: 105.076 cm^3
• 极化性: 38.419514 Å^3
• 极化表面积: 128.24 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: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.96
• 极化表面积: 128.24 Å^2
• 可自由旋转的化学键: 3