4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid

• ChemBase编号: 534142
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c25-17(26)16-12-23(11-10-19-16)18-20-21-22-24(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H,25,26)
• InChIKey: AFDOLYRPVKMRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• 别名: 4-(1-biphenyl-4-yl-1H-tetrazol-5-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3689386
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13325115
• LogD (pH = 7.4): 0.12438804
• Log P: 0.13327186
• 摩尔折射率: 98.6163 cm^3
• 极化性: 38.243736 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.46
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4