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

• ChemBase编号: 736029
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C15H14ClN5O2/c16-11-1-2-14-18-12(8-19(14)7-11)15(23)20-6-10-5-17-21(3-4-22)13(10)9-20/h1-2,5,7-8,22H,3-4,6,9H2
• InChIKey: KAFXPWIZNQSGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-chloroimidazo[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-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-[(6-chloroimidazo[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): 0.1766423
• LogD (pH = 7.4): 0.18084261
• Log P: 0.18089645
• 摩尔折射率: 97.4814 cm^3
• 极化性: 31.680626 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: -0.67
• LOG S: -2.36
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3