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

• ChemBase编号: 744531
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(C(c1nocc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C(c1ccon1)C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-6-20-12(4)15(10(2)17-20)16-14(21)9-19(5)11(3)13-7-8-22-18-13/h7-8,11H,6,9H2,1-5H3,(H,16,21)
• InChIKey: FUOBHZAACGUVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4262085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6781653
• LogD (pH = 7.4): 0.95236844
• Log P: 0.9573088
• 摩尔折射率: 97.7695 cm^3
• 极化性: 31.800781 Å^3
• 极化表面积: 76.19 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: 1
• Log P: -0.39
• LOG S: -2.4
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6