5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 408890
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12NC(=O)CC(c1cc1c(c2)[nH]nc1)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2cc2cn[nH]c2c3)ccc1O
• InChI: InChI=1S/C19H17N3O3/c1-25-18-6-11(3-5-17(18)23)2-4-12-8-19(24)21-16-9-15-13(7-14(12)16)10-20-22-15/h2-7,9-10,12,23H,8H2,1H3,(H,20,22)(H,21,24)/b4-2+
• InChIKey: HDUNBUFITGOJDT-DUXPYHPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.99571
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4091482
• LogD (pH = 7.4): 2.4080896
• Log P: 2.4091828
• 摩尔折射率: 97.6073 cm^3
• 极化性: 36.85779 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.96
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3