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

• ChemBase编号: 751854
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)O)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C14H21N7O2/c1-2-21-12(7-20-10-15-9-16-20)17-18-14(21)11-3-5-19(6-4-11)8-13(22)23/h9-11H,2-8H2,1H3,(H,22,23)
• InChIKey: HCOQUNDHEUUPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8459084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6295877
• LogD (pH = 7.4): -3.633469
• Log P: -3.6291718
• 摩尔折射率: 97.143 cm^3
• 极化性: 31.37225 Å^3
• 极化表面积: 101.96 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: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -4.46
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6