3-{3-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl}oxolan-2-one

• ChemBase编号: 345695
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)CCC1C(=O)OCC1)CC2
• Canonical SMILES: O=C1OCCC1CCC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O3/c26-18(6-5-13-7-10-28-20(13)27)24-8-9-25-14(12-24)11-17(23-25)19-21-15-3-1-2-4-16(15)22-19/h1-4,11,13H,5-10,12H2,(H,21,22)
• InChIKey: BLFSPSHQGHNDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl}oxolan-2-one
• IUPAC传统名: 3-{3-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl}oxolan-2-one
• 别名: 3-{3-[2-(1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxopropyl}dihydrofuran-2(3H)-one

理论计算性质

JChem

• Acid pKa: 10.216124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4860145
• LogD (pH = 7.4): 1.4987764
• Log P: 1.4995308
• 摩尔折射率: 122.4302 cm^3
• 极化性: 40.65975 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4