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

• ChemBase编号: 828276
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(n[nH]c1CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)13-12-15-8-10-17(11-9-15)20(26)22-14-18-23-19(25-24-18)16-6-4-3-5-7-16/h3-11,27H,12-14H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: FYFCNTSQSCMSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.4742 cm^3
• 极化性: 40.542175 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
• Acid pKa: 8.050638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.396343
• LogD (pH = 7.4): 3.3126392
• Log P: 3.3975375

Provided by Chembridge

• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.29