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

• ChemBase编号: 831592
• 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(c1nc(C#N)ccc1)C2
• Canonical SMILES: N#Cc1cccc(n1)N1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c21-14-17-5-3-6-19(22-17)25-11-4-12-26-18(15-25)13-16(23-26)7-8-20(27)24-9-1-2-10-24/h3,5-6,13H,1-2,4,7-12,15H2
• InChIKey: ZUGOBGBHJVWREX-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-2-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-2-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]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6629144
• LogD (pH = 7.4): 1.6632264
• Log P: 1.6632303
• 摩尔折射率: 114.9241 cm^3
• 极化性: 38.742725 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: 0.77
• LOG S: -2.78
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4