2-{5-[(1S)-1-(dimethylamino)-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 504109
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(nc(n1)C)CC(=O)O)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CN([C@H](c1nc(nn1CC(=O)O)C)Cc1ccccc1)C
• InChI: InChI=1S/C15H20N4O2/c1-11-16-15(19(17-11)10-14(20)21)13(18(2)3)9-12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H,20,21)/t13-/m0/s1
• InChIKey: VUZWYQGDHKXMPG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S)-1-(dimethylamino)-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S)-1-(dimethylamino)-2-phenylethyl]-3-methyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(1S)-1-(dimethylamino)-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.635509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.842182
• LogD (pH = 7.4): -1.1881007
• Log P: -0.84638
• 摩尔折射率: 91.8271 cm^3
• 极化性: 30.626007 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6