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

• ChemBase编号: 449256
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(nc(nn1CC(=O)O)C1CC1)[C@@H](NC)C(C)C
• Canonical SMILES: CN[C@H](c1nc(nn1CC(=O)O)C1CC1)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-7(2)10(13-3)12-14-11(8-4-5-8)15-16(12)6-9(17)18/h7-8,10,13H,4-6H2,1-3H3,(H,17,18)/t10-/m0/s1
• InChIKey: REBJZAGTXIFEIH-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.607833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1416792
• LogD (pH = 7.4): -1.2194711
• Log P: -1.1411884
• 摩尔折射率: 78.3082 cm^3
• 极化性: 25.93629 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6