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

• ChemBase编号: 337928
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C16H24N6O2/c1-3-22-14(10-21-9-6-17-12(21)2)18-19-16(22)13-4-7-20(8-5-13)11-15(23)24/h6,9,13H,3-5,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: CDHVWVHCBFKKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8788266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.129305
• LogD (pH = 7.4): -3.272146
• Log P: -3.1300836
• 摩尔折射率: 91.3577 cm^3
• 极化性: 33.974384 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -5.17
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6