1-(morpholin-4-yl)-3-{5-[2-(oxolan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 342861
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(CC2)CCC1COCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)CCC1COCC1
• InChI: InChI=1S/C19H30N4O3/c24-19(22-8-11-25-12-9-22)2-1-17-13-18-14-21(6-7-23(18)20-17)5-3-16-4-10-26-15-16/h13,16H,1-12,14-15H2
• InChIKey: WXZDVPVEXQOOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{5-[2-(oxolan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{5-[2-(oxolan-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-[3-(4-morpholinyl)-3-oxopropyl]-5-[2-(tetrahydro-3-furanyl)ethyl]-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): -2.4328337
• LogD (pH = 7.4): -0.69169146
• Log P: -0.109092355
• 摩尔折射率: 110.881 cm^3
• 极化性: 38.47457 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6