2-(4-cyanophenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 693025
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c([nH]cc1C)CN(C(C(=O)O)c1ccc(C#N)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C#N)C(=O)O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H16N4O2/c1-10-8-17-13(18-10)9-19(2)14(15(20)21)12-5-3-11(7-16)4-6-12/h3-6,8,14H,9H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: JOGYKPCOSSPHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyanophenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (4-cyanophenyl)({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino})acetic acid
• 别名: (4-cyanophenyl){methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6034623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6847725
• LogD (pH = 7.4): -1.6937381
• Log P: -0.69139224
• 摩尔折射率: 77.6381 cm^3
• 极化性: 29.739777 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -5.3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5