4-{5-[4-(propan-2-yloxy)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 623075
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(OC(C)C)cc1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H26N4O4/c1-15(2)29-18-5-3-16(4-6-18)20(26)24-7-8-25-17(14-24)13-19(22-25)21(27)23-9-11-28-12-10-23/h3-6,13,15H,7-12,14H2,1-2H3
• InChIKey: CSXBNKGLOHIZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(propan-2-yloxy)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-[5-(4-isopropoxybenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-(4-isopropoxybenzoyl)-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): 1.2531006
• LogD (pH = 7.4): 1.2531016
• Log P: 1.2531016
• 摩尔折射率: 119.5592 cm^3
• 极化性: 40.77962 Å^3
• 极化表面积: 76.9 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: 1.33
• LOG S: -3.24
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4