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

• ChemBase编号: 856386
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17-13-24(11-10-20-17)19-21-22-23-25(19)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,20H,10-13H2,(H,26,27)
• InChIKey: XCLPFDUTORXYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1689171
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19951148
• LogD (pH = 7.4): 0.1908838
• Log P: 0.19955125
• 摩尔折射率: 113.7706 cm^3
• 极化性: 39.33317 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.21
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5