6-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 716989
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c1c([nH]nc1C)C)c2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H12N4O2/c1-6-11(7(2)17-16-6)8-3-4-10-9(5-8)12(18)15-13(19)14-10/h3-5H,1-2H3,(H,16,17)(H2,14,15,18,19)
• InChIKey: SHRDTEHPLOHXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-dihydroquinazoline-2,4-dione
• 别名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.523888
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.677065
• LogD (pH = 7.4): 1.6789391
• Log P: 1.6792884
• 摩尔折射率: 72.3409 cm^3
• 极化性: 26.75233 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.38
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 1