1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 853815
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(CN(C2)C(=O)COc2c3c(ncn2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c23-6-5-22-15-9-21(8-12(15)7-20-22)16(24)10-25-17-13-3-1-2-4-14(13)18-11-19-17/h1-4,7,11,23H,5-6,8-10H2
• InChIKey: HENLGTCIGIHYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: 2-[5-[(quinazolin-4-yloxy)acetyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.356114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.113280855
• LogD (pH = 7.4): 0.11369592
• Log P: 0.11370122
• 摩尔折射率: 101.5178 cm^3
• 极化性: 35.211082 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.72
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5