1-(4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 393585
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1nc(cn1CC1CCN(C(=O)C(n2ncnc2)C)CC1)CC(C)C
• Canonical SMILES: CC(n1ncnc1)C(=O)N1CCC(CC1)Cn1nnc(c1)CC(C)C
• InChI: InChI=1S/C17H27N7O/c1-13(2)8-16-10-23(21-20-16)9-15-4-6-22(7-5-15)17(25)14(3)24-12-18-11-19-24/h10-15H,4-9H2,1-3H3
• InChIKey: AMJWGXOOQXHYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2825084
• LogD (pH = 7.4): 1.2827021
• Log P: 1.2827045
• 摩尔折射率: 118.297 cm^3
• 极化性: 36.07807 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.57
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6