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

• ChemBase编号: 652036
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-16(21-17(20-12)13-5-3-2-4-6-13)18(25)22-10-14-9-19-23(7-8-24)15(14)11-22/h2-6,9,24H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: TZGAEYOQROOCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 10.550698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89019036
• LogD (pH = 7.4): 0.8960616
• Log P: 0.8964097
• 摩尔折射率: 116.0043 cm^3
• 极化性: 35.591835 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.21
• LOG S: -3.15
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4