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

• ChemBase编号: 821677
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(c1c(c(ncc1)OC)C#N)C2
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-28-20-17(13-21)18(6-7-22-20)25-10-11-26-16(14-25)12-15(23-26)4-5-19(27)24-8-2-3-9-24/h6-7,12H,2-5,8-11,14H2,1H3
• InChIKey: PKUWMNPHSFAQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0579093
• LogD (pH = 7.4): 1.0597258
• Log P: 1.059749
• 摩尔折射率: 116.8939 cm^3
• 极化性: 39.4382 Å^3
• 极化表面积: 87.28 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.35
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 5