N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 846242
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(CN(C(=O)Nc3cc(n4cccc4)c(cc3)OCC)C2)cnn1CCO
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C20H23N5O3/c1-2-28-19-6-5-16(11-17(19)23-7-3-4-8-23)22-20(27)24-13-15-12-21-25(9-10-26)18(15)14-24/h3-8,11-12,26H,2,9-10,13-14H2,1H3,(H,22,27)
• InChIKey: OEEDBKXEMZUAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.732749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6188267
• LogD (pH = 7.4): 1.6188768
• Log P: 1.6188776
• 摩尔折射率: 128.5957 cm^3
• 极化性: 40.425514 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6