4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]quinoline

• ChemBase编号: 617377
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nn2c(c1)CN(c1c3c(ncc1)cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1ccnc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C20H21N5O/c26-20(23-9-3-4-10-23)18-13-15-14-24(11-12-25(15)22-18)19-7-8-21-17-6-2-1-5-16(17)19/h1-2,5-8,13H,3-4,9-12,14H2
• InChIKey: JUQGKYCTOPQKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91652226
• LogD (pH = 7.4): 1.6155597
• Log P: 2.229394
• 摩尔折射率: 111.8732 cm^3
• 极化性: 38.668415 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2