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

• ChemBase编号: 508427
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c21-6-5-20-15-10-19(9-11(15)8-18-20)17(23)14-7-16(22)13-4-2-1-3-12(13)14/h1-4,8,14,21H,5-7,9-10H2
• InChIKey: MMWAQRVMPFHAHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16688141
• LogD (pH = 7.4): -0.16683108
• Log P: -0.16683038
• 摩尔折射率: 95.8216 cm^3
• 极化性: 31.824797 Å^3
• 极化表面积: 75.43 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: 1
• Log P: -0.11
• LOG S: -2.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3