(furan-3-ylmethyl)(methyl){[5-(oxolane-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 492500
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)C1COCC1)Cc1cocc1
• InChI: InChI=1S/C18H24N4O3/c1-20(9-14-2-6-24-12-14)10-16-8-17-11-21(4-5-22(17)19-16)18(23)15-3-7-25-13-15/h2,6,8,12,15H,3-5,7,9-11,13H2,1H3
• InChIKey: OQWUXSQCXUJQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl){[5-(oxolane-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl){[5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: (3-furylmethyl)methyl{[5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61035985
• LogD (pH = 7.4): 0.29665598
• Log P: 0.33780503
• 摩尔折射率: 104.826 cm^3
• 极化性: 35.842518 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5