1-[6-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 324989
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(c1ncc(C(=O)C)cc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1ccc(cn1)C(=O)C)Cc1cocc1
• InChI: InChI=1S/C20H23N5O2/c1-15(26)17-3-4-20(21-10-17)24-6-7-25-19(13-24)9-18(22-25)12-23(2)11-16-5-8-27-14-16/h3-5,8-10,14H,6-7,11-13H2,1-2H3
• InChIKey: HACJPMUWWXNDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pyridin-3-yl]ethanone
• 别名: 1-{6-[2-{[(3-furylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-pyridinyl}ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.067635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7352681
• LogD (pH = 7.4): 1.7611965
• Log P: 1.804119
• 摩尔折射率: 115.617 cm^3
• 极化性: 38.930164 Å^3
• 极化表面积: 67.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.89
• 极化表面积: 67.4 Å^2