2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzoic acid

• ChemBase编号: 391374
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2c(C(=O)O)cccc2)C)ccc1
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-22(11-14-6-2-3-8-15(14)17(23)24)10-12-5-4-7-13(9-12)16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H,23,24)(H,18,19,20,21)
• InChIKey: IDDSLGIRIOHMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzoic acid
• IUPAC传统名: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzoic acid
• 别名: 2-({methyl[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2270682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1355968
• LogD (pH = 7.4): -1.7583494
• Log P: -0.21830903
• 摩尔折射率: 103.8317 cm^3
• 极化性: 34.62426 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.08
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6