2-[5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 703770
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C18H20N4O3/c1-20-15-4-3-14(25-2)7-12(15)8-16(20)18(24)21-10-13-9-19-22(5-6-23)17(13)11-21/h3-4,7-9,23H,5-6,10-11H2,1-2H3
• InChIKey: XBBQTRYGNAFVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-methoxy-1-methylindole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(5-methoxy-1-methyl-1H-indol-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): 0.4894147
• LogD (pH = 7.4): 0.4894651
• Log P: 0.48946574
• 摩尔折射率: 105.4941 cm^3
• 极化性: 36.223057 Å^3
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.15
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 4