N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 536466
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1onc(c1)C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-9-8-16-19(11(3)12-4-5-12)15(9)17-14(20)7-13-6-10(2)18-21-13/h6,8,11-12H,4-5,7H2,1-3H3,(H,17,20)
• InChIKey: HZZQYKSIWHXWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.93453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6888708
• LogD (pH = 7.4): 1.6889365
• Log P: 1.6889374
• 摩尔折射率: 91.1126 cm^3
• 极化性: 29.556759 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.62
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5