5-(2-hydroxy-5-methoxyphenyl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 702601
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c12C(c3c(ccc(c3)OC)O)CC(=O)Nc1cc1c(c2)cn[nH]1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc1cn[nH]c1c2)O
• InChI: InChI=1S/C17H15N3O3/c1-23-10-2-3-16(21)13(5-10)11-6-17(22)19-15-7-14-9(4-12(11)15)8-18-20-14/h2-5,7-8,11,21H,6H2,1H3,(H,18,20)(H,19,22)
• InChIKey: GTMXTRVXGILUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxy-5-methoxyphenyl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-(2-hydroxy-5-methoxyphenyl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(2-hydroxy-5-methoxyphenyl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 9.695509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7992187
• LogD (pH = 7.4): 1.7970858
• Log P: 1.7992672
• 摩尔折射率: 87.2887 cm^3
• 极化性: 33.33702 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2