6-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 599367
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(c1ncc(C#N)cc1)C2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c21-13-16-4-6-19(22-14-16)25-10-3-11-26-18(15-25)12-17(23-26)5-7-20(27)24-8-1-2-9-24/h4,6,12,14H,1-3,5,7-11,15H2
• InChIKey: DBNUVQOXGGJLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyridine-3-carbonitrile
• 别名: 6-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2769258
• LogD (pH = 7.4): 1.2773743
• Log P: 1.27738
• 摩尔折射率: 115.2961 cm^3
• 极化性: 38.736805 Å^3
• 极化表面积: 78.05 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: 0
• Log P: 1.19
• LOG S: -3.14
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4