2-(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

• ChemBase编号: 758699
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(CC(=O)O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C15H27N5O3/c1-4-19-14(16-20(15(19)23)9-8-17(2)3)12-6-5-7-18(10-12)11-13(21)22/h12H,4-11H2,1-3H3,(H,21,22)
• InChIKey: PVNOPOQLCAOENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid
• IUPAC传统名: (3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid
• 别名: (3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5037009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7554865
• LogD (pH = 7.4): -2.999745
• Log P: -2.6464593
• 摩尔折射率: 87.3836 cm^3
• 极化性: 33.589573 Å^3
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -4.2
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 7