6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 634222
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c1c(n3nccc3)cc(cc1)C)c2
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H14N4O2/c1-11-3-5-13(16(9-11)22-8-2-7-19-22)12-4-6-15-14(10-12)17(23)21-18(24)20-15/h2-10H,1H3,(H2,20,21,23,24)
• InChIKey: ZUISOAKLVJGZKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.595944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.643322
• LogD (pH = 7.4): 3.6406877
• Log P: 3.6434128
• 摩尔折射率: 92.3152 cm^3
• 极化性: 35.25561 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.07
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 2