4-methyl-2-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase编号: 462735
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H20N6O/c1-24-11-12-25(17(13-24)14-7-3-2-4-8-14)19(26)16-10-6-5-9-15(16)18-20-22-23-21-18/h2-10,17H,11-13H2,1H3,(H,20,21,22,23)
• InChIKey: YOVNCDARBABNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC传统名: 4-methyl-2-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• 别名: 4-methyl-2-phenyl-1-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.1179924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22918768
• LogD (pH = 7.4): 0.5011203
• Log P: 0.27136245
• 摩尔折射率: 112.6249 cm^3
• 极化性: 38.09668 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3