1-[2-(azepan-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 832184
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12n(nc(c1)CN1CCCCCC1)CCN(C(=O)C(=O)c1occc1)C2
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCn2c(C1)cc(n2)CN1CCCCCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(17-6-5-11-26-17)19(25)22-9-10-23-16(14-22)12-15(20-23)13-21-7-3-1-2-4-8-21/h5-6,11-12H,1-4,7-10,13-14H2
• InChIKey: UYSPXLQCDONREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-(azepan-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[2-(1-azepanylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28480417
• LogD (pH = 7.4): 1.2002753
• Log P: 1.4097564
• 摩尔折射率: 108.4502 cm^3
• 极化性: 37.051178 Å^3
• 极化表面积: 71.58 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: 0
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4