1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 501394
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)CCN1CCCCO1
• InChI: InChI=1S/C20H24N6O2/c27-19(7-9-25-8-3-4-12-28-25)24-10-11-26-15(14-24)13-18(23-26)20-21-16-5-1-2-6-17(16)22-20/h1-2,5-6,13H,3-4,7-12,14H2,(H,21,22)
• InChIKey: GYPHPIBCQQMVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(1H-benzimidazol-2-yl)-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.147959
• LogD (pH = 7.4): 1.1613631
• Log P: 1.1621256
• 摩尔折射率: 125.9455 cm^3
• 极化性: 42.11197 Å^3
• 极化表面积: 79.28 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: 2.28
• LOG S: -3.92
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4