2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-4H-chromen-4-one

• ChemBase编号: 406477
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: c12c(CN(C(=O)c3cc(=O)c4c(o3)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H15N3O4/c21-6-5-20-13-10-19(9-11(13)8-18-20)17(23)16-7-14(22)12-3-1-2-4-15(12)24-16/h1-4,7-8,21H,5-6,9-10H2
• InChIKey: LOZADIBOGORPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-4-one
• 别名: 2-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.052656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07092511
• LogD (pH = 7.4): 0.070975445
• Log P: 0.07097616
• 摩尔折射率: 98.4494 cm^3
• 极化性: 32.288643 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3