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

• ChemBase编号: 679358
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(C(=O)O)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-18(22-7-9-27-10-8-22)17-11-16-13-21(5-6-23(16)20-17)12-14-1-3-15(4-2-14)19(25)26/h1-4,11H,5-10,12-13H2,(H,25,26)
• InChIKey: VPDPWVAIALQHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 110.8557 cm^3
• 极化性: 37.36463 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6713676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96724135
• LogD (pH = 7.4): -2.1650727
• Log P: -0.88081676