3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 323264
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)c3c(oc1)cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1coc2c(c1=O)cccc2)N1CCCC1
• InChI: InChI=1S/C21H22N4O3/c26-20-15(14-28-19-6-2-1-5-17(19)20)12-23-9-10-25-16(13-23)11-18(22-25)21(27)24-7-3-4-8-24/h1-2,5-6,11,14H,3-4,7-10,12-13H2
• InChIKey: MXVZUCBVINYFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}chromen-4-one
• 别名: 3-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.456043
• LogD (pH = 7.4): 1.4830999
• Log P: 1.483456
• 摩尔折射率: 116.612 cm^3
• 极化性: 39.589855 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: 0.87
• LOG S: -2.7
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3