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

• ChemBase编号: 774229
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(ncc1)ccc(c3)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H23N5O2/c1-15-4-5-19-18(12-15)17(6-7-23-19)21(28)26-10-11-27-16(14-26)13-20(24-27)22(29)25-8-2-3-9-25/h4-7,12-13H,2-3,8-11,14H2,1H3
• InChIKey: GYCISSXHIWWXIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9316423
• LogD (pH = 7.4): 1.9327497
• Log P: 1.9327638
• 摩尔折射率: 121.3576 cm^3
• 极化性: 42.215347 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: 1.52
• LOG S: -3.34
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2