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

• ChemBase编号: 691242
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCC1(ON=C(C1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCC1(C)ON=C(C1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-6-20-12(4)14(11(3)18-20)17-13(21)8-16-9-15(5)7-10(2)19-22-15/h16H,6-9H2,1-5H3,(H,17,21)
• InChIKey: DYMXHJJEIIXXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.432365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6910995
• LogD (pH = 7.4): -0.01245709
• Log P: 0.4358871
• 摩尔折射率: 97.427 cm^3
• 极化性: 32.435978 Å^3
• 极化表面积: 80.54 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: 2
• Log P: -0.25
• LOG S: -2.54
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 6