5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 416677
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc(cc1)C)C)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-4-5-16(14(2)10-13)19(26)22-7-3-8-23-15(12-22)11-17(21-23)18(25)20-6-9-24/h4-5,10-11,24H,3,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: FBZXDYAKMIRVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2,4-dimethylbenzoyl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0289137
• LogD (pH = 7.4): 1.0289147
• Log P: 1.0289148
• 摩尔折射率: 111.1975 cm^3
• 极化性: 36.90585 Å^3
• 极化表面积: 87.46 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: -2.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4