1-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 651171
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)OCO3)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-26-17-10-19-18(27-13-28-19)8-14(17)11-22-6-7-24-15(12-22)9-16(21-24)20(25)23-4-2-3-5-23/h8-10H,2-7,11-13H2,1H3
• InChIKey: CYEAXJPHJAHWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2925696
• LogD (pH = 7.4): 1.3695787
• Log P: 1.3706543
• 摩尔折射率: 114.2961 cm^3
• 极化性: 39.316334 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4