1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 682036
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12c(CN(C(=O)C(Cn3nccc3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C14H19N5O2/c1-11(8-18-4-2-3-15-18)14(21)17-9-12-7-16-19(5-6-20)13(12)10-17/h2-4,7,11,20H,5-6,8-10H2,1H3
• InChIKey: NSAOWERJXXAMNE-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-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 2-[5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5672279
• LogD (pH = 7.4): -0.56704503
• Log P: -0.5670427
• 摩尔折射率: 100.1759 cm^3
• 极化性: 29.331646 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.8
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5