(2S)-3-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propane-1,2-diol

• ChemBase编号: 350719
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n12c(cc(n1)CN(Cc1cc3c(OCO3)cc1)C)CN(CC2)C[C@H](O)CO
• Canonical SMILES: OC[C@H](CN1CCn2c(C1)cc(n2)CN(Cc1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C19H26N4O4/c1-21(8-14-2-3-18-19(6-14)27-13-26-18)9-15-7-16-10-22(11-17(25)12-24)4-5-23(16)20-15/h2-3,6-7,17,24-25H,4-5,8-13H2,1H3/t17-/m0/s1
• InChIKey: DELBKOROHFXSOL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propane-1,2-diol
• IUPAC传统名: (2S)-3-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propane-1,2-diol
• 别名: (2S)-3-[2-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.996943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5832282
• LogD (pH = 7.4): 0.042681344
• Log P: 0.14111711
• 摩尔折射率: 112.0674 cm^3
• 极化性: 39.26681 Å^3
• 极化表面积: 83.22 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: 7
• 质子供体: 2
• Log P: -0.06
• LOG S: -0.87
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7