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

• ChemBase编号: 673720
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1nncn1C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(15-20-18-11-21(15)4)19-16(22)14-7-5-6-13(10-14)8-9-17(2,3)23/h5-7,10-12,23H,8-9H2,1-4H3,(H,19,22)
• InChIKey: BDUIYSJEHDKROR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2216338
• LogD (pH = 7.4): 1.2217506
• Log P: 1.2217522
• 摩尔折射率: 91.7632 cm^3
• 极化性: 33.889797 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6