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

• ChemBase编号: 348801
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncnc1)c1c(CNC(=O)c2ccc(cc2)CCC(O)(C)C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)12-11-16-7-9-17(10-8-16)20(26)23-13-18-5-3-4-6-19(18)25-15-22-14-24-25/h3-10,14-15,27H,11-13H2,1-2H3,(H,23,26)
• InChIKey: NNCSFHUVXUYKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8342686
• LogD (pH = 7.4): 2.8343647
• Log P: 2.8343658
• 摩尔折射率: 107.4104 cm^3
• 极化性: 40.53503 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7