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

• ChemBase编号: 446365
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1cnn(c1)CC(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)CCC(O)(C)C)Cn1cncn1
• InChI: InChI=1S/C17H24N4O2/c1-13(10-21-12-18-11-19-21)20-16(22)15-6-4-14(5-7-15)8-9-17(2,3)23/h4-7,11-13,23H,8-10H2,1-3H3,(H,20,22)
• InChIKey: GXIFXBBSIQWKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6699921
• LogD (pH = 7.4): 1.6702273
• Log P: 1.6702303
• 摩尔折射率: 101.8473 cm^3
• 极化性: 33.961838 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: 0.8
• LOG S: -2.19
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7