1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

• ChemBase编号: 5973
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1nc(nc2c1CCc1c2n(nc1C(=O)O)C)Nc1ccccc1
• Canonical SMILES: Cn1nc(c2c1c1nc(ncc1CC2)Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: ZOBRPBVIEUWYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
• IUPAC传统名: 1-methyl-8-(phenylamino)-4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
• 别名: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

登记号

• PubChem SID: 160969398; 99444826
• PubChem CID: 44129603

理论计算性质

JChem

• Acid pKa: 3.1878989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81960154
• LogD (pH = 7.4): -0.29992902
• Log P: 2.8520591
• 摩尔折射率: 99.864 cm^3
• 极化性: 33.92726 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -3.12
• 溶解度: 2.44e-01 g/l

详细说明

DrugBank - DB08355

Drug information: experimental