5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 568066
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)9-21-10-13(6-16(21)23)17(24)20-4-3-5-22-15(11-20)7-14(8-18)19-22/h7,12-13H,3-6,9-11H2,1-2H3
• InChIKey: LQSCJTGYMIFDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.110145964
• LogD (pH = 7.4): 0.11014703
• Log P: 0.110147044
• 摩尔折射率: 100.2398 cm^3
• 极化性: 33.913986 Å^3
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3