2-[({5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(methyl)amino]acetamide

• ChemBase编号: 662357
• 分子式: C18H21F2N5O3
• 平均质量: 393.3878464
• 单一同位素质量: 393.161246
• SMILES: n12c(cc(n1)CN(CC(=O)N)C)CN(Cc1cc3OC(Oc3cc1)(F)F)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OC(O2)(F)F)CC(=O)N
• InChI: InChI=1S/C18H21F2N5O3/c1-23(11-17(21)26)9-13-7-14-10-24(4-5-25(14)22-13)8-12-2-3-15-16(6-12)28-18(19,20)27-15/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,26)
• InChIKey: JHBOSDJMLOEAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(methyl)amino]acetamide
• IUPAC传统名: 2-[({5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(methyl)amino]acetamide
• 别名: N~2~-({5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20355807
• LogD (pH = 7.4): 1.3983105
• Log P: 1.5253391
• 摩尔折射率: 105.7893 cm^3
• 极化性: 36.937748 Å^3
• 极化表面积: 85.85 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.88
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6