4-{5-[(3-methoxy-4-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 532282
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(Cc1cc(c(cc1)C)OC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1C)CN1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-15-3-4-16(11-19(15)26-2)13-22-5-6-24-17(14-22)12-18(21-24)20(25)23-7-9-27-10-8-23/h3-4,11-12H,5-10,13-14H2,1-2H3
• InChIKey: HBOYHPYHZVZALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-methoxy-4-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(3-methoxy-4-methylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• 别名: 5-(3-methoxy-4-methylbenzyl)-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): 1.3060033
• LogD (pH = 7.4): 1.6303502
• Log P: 1.6365443
• 摩尔折射率: 115.1039 cm^3
• 极化性: 39.278465 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4