5-[2-(3,4-difluorophenyl)acetyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 509884
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cc(c(cc1)F)F)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O3/c19-14-3-2-12(8-15(14)20)9-17(26)23-5-1-6-24-13(11-23)10-16(22-24)18(27)21-4-7-25/h2-3,8,10,25H,1,4-7,9,11H2,(H,21,27)
• InChIKey: IASBYMIVASXESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-difluorophenyl)acetyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[2-(3,4-difluorophenyl)acetyl]-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(3,4-difluorophenyl)acetyl]-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: 14.020569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26764026
• LogD (pH = 7.4): 0.26764116
• Log P: 0.26764128
• 摩尔折射率: 105.5993 cm^3
• 极化性: 34.930397 Å^3
• 极化表面积: 87.46 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: 1.34
• LOG S: -3.11
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5