2-hydroxy-N,4-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pentanamide

• ChemBase编号: 629557
• 分子式: C13H24N4O2
• 平均质量: 268.35526
• 单一同位素质量: 268.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)N(Cc1nncn1C(C)C)C)O)C
• InChI: InChI=1S/C13H24N4O2/c1-9(2)6-11(18)13(19)16(5)7-12-15-14-8-17(12)10(3)4/h8-11,18H,6-7H2,1-5H3
• InChIKey: XUCSGHCRGDAOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N,4-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pentanamide
• IUPAC传统名: 2-hydroxy-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,4-dimethylpentanamide
• 别名: 2-hydroxy-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,4-dimethylpentanamide

理论计算性质

JChem

• Acid pKa: 13.162982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13835478
• LogD (pH = 7.4): 0.13846493
• Log P: 0.13846709
• 摩尔折射率: 75.3037 cm^3
• 极化性: 28.29351 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.71
• LOG S: -1.76
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6