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

• ChemBase编号: 775062
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(=O)CO
• 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)15(24)11-23/h6,9,13,23H,3-5,7-8,10-11H2,1-2H3
• InChIKey: CDGIVGGZOKAURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4850268
• LogD (pH = 7.4): -1.7022474
• Log P: -1.4799447
• 摩尔折射率: 91.2465 cm^3
• 极化性: 33.84805 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.23
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5