2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 819057
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc(no1)CC(C)C)N
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C15H23N5O2/c1-8(2)5-11-6-12(22-20-11)7-17-15(21)14(16)13-9(3)18-19-10(13)4/h6,8,14H,5,7,16H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: WDDTVPMUYMXJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-isobutylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.744732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4471893
• LogD (pH = 7.4): 0.12053101
• Log P: 0.4133162
• 摩尔折射率: 84.8089 cm^3
• 极化性: 31.806328 Å^3
• 极化表面积: 109.83 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.93
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 6