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

• ChemBase编号: 484302
• 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)c1cc(CCC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)12-11-15-7-6-10-17(13-15)20(26)22-14-18-23-19(25-24-18)16-8-4-3-5-9-16/h3-10,13,27H,11-12,14H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: HFQKXDPYULQTCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 摩尔折射率: 117.4742 cm^3
• 极化性: 40.542217 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: 2.85
• LOG S: -4.29
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7