1-(2-hydroxyethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 840511
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(CN(C(=O)Nc3c(cc(C(=O)N4CCCC4)cc3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-14-10-15(19(27)23-6-2-3-7-23)4-5-17(14)22-20(28)24-12-16-11-21-25(8-9-26)18(16)13-24/h4-5,10-11,26H,2-3,6-9,12-13H2,1H3,(H,22,28)
• InChIKey: MZGCONGYCAAVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.879312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6753825
• LogD (pH = 7.4): 0.6754316
• Log P: 0.67543364
• 摩尔折射率: 119.0855 cm^3
• 极化性: 39.3533 Å^3
• 极化表面积: 90.7 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: -0.83
• LOG S: -2.6
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4