4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 182029
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)/N=C/c1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1/C=N/c1c(C)n(n(c1=O)c1ccccc1)C)O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-18(25)16(14(11-24)9-20-12)10-21-17-13(2)22(3)23(19(17)26)15-7-5-4-6-8-15/h4-10,24-25H,11H2,1-3H3/b21-10+
• InChIKey: MLLDQYMCASOQGF-UFFVCSGVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenylpyrazol-3-one

登记号

• PubChem SID: 164237939
• PubChem CID: 6517236

理论计算性质

• Acid pKa: 8.390468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47295898
• LogD (pH = 7.4): 0.6787507
• Log P: 0.7252938
• 摩尔折射率: 100.9501 cm^3
• 极化性: 36.990074 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds