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

• ChemBase编号: 565503
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(19-24-22-14-25(19)18-6-4-5-7-18)23-20(26)17-10-8-16(9-11-17)12-13-21(2,3)27/h8-11,14-15,18,27H,4-7,12-13H2,1-3H3,(H,23,26)
• InChIKey: ROLSQLQGBJVRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5763485
• LogD (pH = 7.4): 2.5764527
• Log P: 2.576454
• 摩尔折射率: 108.1764 cm^3
• 极化性: 40.52024 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: 2.37
• LOG S: -3.92
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7