1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 766492
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(CN(C2)C(=O)CCc2nc3n(c2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H19N5O2/c23-8-7-22-15-12-21(10-13(15)9-18-22)17(24)5-4-14-11-20-6-2-1-3-16(20)19-14/h1-3,6,9,11,23H,4-5,7-8,10,12H2
• InChIKey: NVUUVUPEEQPUSQ-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]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 2-[5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-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): -1.2497765
• LogD (pH = 7.4): -0.5377211
• Log P: -0.51034856
• 摩尔折射率: 101.2772 cm^3
• 极化性: 33.614635 Å^3
• 极化表面积: 75.66 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: -0.21
• LOG S: -2.7
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5