3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propanamide

• ChemBase编号: 518690
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(c(c(c(c1C)NC(=O)CCc1nn3c(c1)CNCC3)C)C)OCC(=O)N2
• Canonical SMILES: O=C(Nc1c(C)c(C)c2c(c1C)NC(=O)CO2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O3/c1-11-12(2)20-19(23-17(27)10-28-20)13(3)18(11)22-16(26)5-4-14-8-15-9-21-6-7-25(15)24-14/h8,21H,4-7,9-10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: NQTISPOQLJTKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)propanamide
• 别名: 3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.76432
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6922341
• LogD (pH = 7.4): 0.98156834
• Log P: 1.420098
• 摩尔折射率: 119.7707 cm^3
• 极化性: 39.84268 Å^3
• 极化表面积: 97.28 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: 3
• Log P: 0.66
• LOG S: -2.56
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4