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

• ChemBase编号: 746950
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(CN(C(=O)Nc3cc4nc(n(c4cc3)CC)CC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc2c(c1)nc(n2CC)CC
• InChI: InChI=1S/C19H24N6O2/c1-3-18-22-15-9-14(5-6-16(15)24(18)4-2)21-19(27)23-11-13-10-20-25(7-8-26)17(13)12-23/h5-6,9-10,26H,3-4,7-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: VNQNSFNLFZIBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8165865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5864288
• LogD (pH = 7.4): 1.1327527
• Log P: 1.1485652
• 摩尔折射率: 115.2549 cm^3
• 极化性: 39.59684 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5