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

• ChemBase编号: 444714
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncnc1)c1ccc(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)11-10-16-4-3-5-18(12-16)20(26)23-13-17-6-8-19(9-7-17)25-15-22-14-24-25/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: WFQNOCWPXAEMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8342679
• LogD (pH = 7.4): 2.8343647
• Log P: 2.8343658
• 摩尔折射率: 107.4104 cm^3
• 极化性: 40.533752 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