4-methyl-7-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 477764
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nn2c(c1)CN(Cc1cc3oc(=O)cc(c3cc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O3/c1-15-10-21(27)29-20-11-16(4-5-18(15)20)13-24-8-9-26-17(14-24)12-19(23-26)22(28)25-6-2-3-7-25/h4-5,10-12H,2-3,6-9,13-14H2,1H3
• InChIKey: LHZCYIJFXQLOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}chromen-2-one
• 别名: 4-methyl-7-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7580023
• LogD (pH = 7.4): 2.0102177
• Log P: 2.0146005
• 摩尔折射率: 121.8386 cm^3
• 极化性: 41.509502 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.25
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3