4-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 831016
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-13(6-8-14)9-10-17(3,4)23/h5-8,11,23H,9-10H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: ZIYNXEGZPHSGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0782812
• LogD (pH = 7.4): 2.0688474
• Log P: 2.0786936
• 摩尔折射率: 91.1814 cm^3
• 极化性: 33.88233 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.37
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6