2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinolin-4-ol

• ChemBase编号: 713124
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(c(c1)O)cccc3)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cc(O)c2c(n1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H23N5O3/c27-20-11-15(22-18-4-2-1-3-17(18)20)13-24-5-6-26-16(14-24)12-19(23-26)21(28)25-7-9-29-10-8-25/h1-4,11-12H,5-10,13-14H2,(H,22,27)
• InChIKey: CHFCLXJINXFHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinolin-4-ol
• 别名: 2-{[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.021245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.18768
• LogD (pH = 7.4): 1.2149444
• Log P: 1.2163554
• 摩尔折射率: 118.9795 cm^3
• 极化性: 42.198997 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.21
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3