N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 417787
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1ccc(cc1)NC(=O)C)CC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-15(10-21)20-9-16(18-19-20)13-4-6-14(7-5-13)17-12(3)22/h4-7,9,11,15,21H,8,10H2,1-3H3,(H,17,22)/t15-/m0/s1
• InChIKey: PYRIDGQXHGNRAO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.870909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2715983
• LogD (pH = 7.4): 2.271599
• Log P: 2.2715993
• 摩尔折射率: 97.3303 cm^3
• 极化性: 33.67667 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: 1.67
• LOG S: -2.83
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6