2-(5-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 519367
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-3-4-21-15(7-11)19-12(2)16(21)17(24)20-9-13-8-18-22(5-6-23)14(13)10-20/h3-4,7-8,23H,5-6,9-10H2,1-2H3
• InChIKey: TVVZVPIDXQGJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31404892
• LogD (pH = 7.4): -0.24516353
• Log P: -0.24420588
• 摩尔折射率: 102.5588 cm^3
• 极化性: 33.263683 Å^3
• 极化表面积: 75.66 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.79
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3