4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 616610
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(ncnn1CC)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CCn1ncnc1CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C11H19N5O2/c1-3-16-10(12-8-13-16)7-15-5-4-14(2)9(6-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)
• InChIKey: ONYMKRFEWZNWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6930353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1014054
• LogD (pH = 7.4): -3.1353612
• Log P: -3.1013567
• 摩尔折射率: 78.6338 cm^3
• 极化性: 25.635675 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.65
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4