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

• ChemBase编号: 357608
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1nc([nH]c1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H24N4O2/c1-12-19-15(21-20-12)9-11-18-16(22)14-6-4-13(5-7-14)8-10-17(2,3)23/h4-7,23H,8-11H2,1-3H3,(H,18,22)(H,19,20,21)
• InChIKey: IUVDKRDGWRYZNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78842854
• LogD (pH = 7.4): 0.7891654
• Log P: 0.7893893
• 摩尔折射率: 91.5127 cm^3
• 极化性: 33.89409 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.22
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7