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

• ChemBase编号: 540342
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)CCc1[nH]nc(c1C)C)C
• InChI: InChI=1S/C14H20N4O2/c1-9-7-12(20-17-9)8-18(4)14(19)6-5-13-10(2)11(3)15-16-13/h7H,5-6,8H2,1-4H3,(H,15,16)
• InChIKey: SUUCKNRETZNSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54814327
• LogD (pH = 7.4): 0.54941505
• Log P: 0.5494313
• 摩尔折射率: 77.4574 cm^3
• 极化性: 28.448666 Å^3
• 极化表面积: 75.02 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: -0.38
• LOG S: -3.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5