4-[5-(1-phenoxypropan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 512519
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(CC2)C(COc1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-16(15-27-18-5-3-2-4-6-18)23-7-8-24-17(14-23)13-19(21-24)20(25)22-9-11-26-12-10-22/h2-6,13,16H,7-12,14-15H2,1H3
• InChIKey: ZCSMDTKPRFLDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-phenoxypropan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1-phenoxypropan-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-(1-methyl-2-phenoxyethyl)-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94301045
• LogD (pH = 7.4): 1.5970466
• Log P: 1.6169457
• 摩尔折射率: 113.9579 cm^3
• 极化性: 39.357872 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5