2-{[(5-{[4-(furan-2-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl](methyl)amino}acetamide

• ChemBase编号: 464914
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(cc(n1)CN(CC(=O)N)C)CN(CC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1ccco1)CC(=O)N
• InChI: InChI=1S/C21H25N5O2/c1-24(15-21(22)27)13-18-11-19-14-25(8-9-26(19)23-18)12-16-4-6-17(7-5-16)20-3-2-10-28-20/h2-7,10-11H,8-9,12-15H2,1H3,(H2,22,27)
• InChIKey: OCSBPLLSUGYHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{[4-(furan-2-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl](methyl)amino}acetamide
• IUPAC传统名: 2-{[(5-{[4-(furan-2-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl](methyl)amino}acetamide
• 别名: N~2~-({5-[4-(2-furyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.741563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7114319
• LogD (pH = 7.4): 1.0277236
• Log P: 1.2168334
• 摩尔折射率: 119.4796 cm^3
• 极化性: 42.724304 Å^3
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.74
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 7