4-[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 457890
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nn2c(c1)CN(c1ncccc1F)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ncccc1F)N1CCOCC1
• InChI: InChI=1S/C17H20FN5O2/c18-14-3-1-4-19-16(14)22-5-2-6-23-13(12-22)11-15(20-23)17(24)21-7-9-25-10-8-21/h1,3-4,11H,2,5-10,12H2
• InChIKey: CMNIPPLPSOIOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-fluoropyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(3-fluoropyridin-2-yl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0119132
• LogD (pH = 7.4): 1.0266961
• Log P: 1.0268881
• 摩尔折射率: 102.7238 cm^3
• 极化性: 33.46878 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.38
• LOG S: -1.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2