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

• ChemBase编号: 715626
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)N3CCOCC3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cc(oc1C)C(C)C)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-13(2)18-11-16(14(3)28-18)19(25)23-4-5-24-15(12-23)10-17(21-24)20(26)22-6-8-27-9-7-22/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: KVMZSTKSGHJEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-[5-(5-isopropyl-2-methylfuran-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-(5-isopropyl-2-methyl-3-furoyl)-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0642524
• LogD (pH = 7.4): 1.0642533
• Log P: 1.0642533
• 摩尔折射率: 115.737 cm^3
• 极化性: 38.699642 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.19
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3