5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]isoquinoline

• ChemBase编号: 823455
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(cncc3)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H21N5O2/c27-20(18-5-3-4-15-13-22-7-6-17(15)18)25-10-11-26-16(14-25)12-19(23-26)21(28)24-8-1-2-9-24/h3-7,12-13H,1-2,8-11,14H2
• InChIKey: GBHKYMWTJGLZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0184381
• LogD (pH = 7.4): 1.0332986
• Log P: 1.0334921
• 摩尔折射率: 116.6884 cm^3
• 极化性: 40.445484 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2