ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate

• ChemBase编号: 716866
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(nn2c(c1)CN(c1c(C(=O)OCC)cccn1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23N5O4/c1-2-28-19(26)15-4-3-5-20-17(15)23-6-7-24-14(13-23)12-16(21-24)18(25)22-8-10-27-11-9-22/h3-5,12H,2,6-11,13H2,1H3
• InChIKey: LJVBTDWXXQBNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1211454
• LogD (pH = 7.4): 1.1836488
• Log P: 1.1845113
• 摩尔折射率: 114.4159 cm^3
• 极化性: 38.21598 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5