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

• ChemBase编号: 346527
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-11-3-2-4-15-18-13(9-20(11)15)16(23)19-8-12-7-17-21(5-6-22)14(12)10-19/h2-4,7,9,22H,5-6,8,10H2,1H3
• InChIKey: AXYUJGUPEYCBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-[(5-methylimidazo[1,2-a]pyridin-2-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): -0.22860907
• LogD (pH = 7.4): -0.22365052
• Log P: -0.22358692
• 摩尔折射率: 97.8263 cm^3
• 极化性: 31.504791 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: -0.85
• LOG S: -2.06
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3