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

• ChemBase编号: 702447
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2Cc3c(C2)cnn3CCO)cccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-9-14(2)25(22-13)17-6-4-3-5-16(17)21-19(27)23-11-15-10-20-24(7-8-26)18(15)12-23/h3-6,9-10,26H,7-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: YRHIHUAMNGTVHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.428768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8736521
• LogD (pH = 7.4): 0.87495184
• Log P: 0.87497234
• 摩尔折射率: 115.7344 cm^3
• 极化性: 38.68873 Å^3
• 极化表面积: 88.21 Å^2