1-(6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane

• ChemBase编号: 769980
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1c2c(nc(c1N1Cc3c([nH]nc3)CC1)N1CCCCCC1)non2
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H20N8O/c1-2-4-7-23(6-3-1)15-16(19-14-13(18-15)21-25-22-14)24-8-5-12-11(10-24)9-17-20-12/h9H,1-8,10H2,(H,17,20)
• InChIKey: NNWLYXLIZIXEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane
• IUPAC传统名: 1-(6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane
• 别名: 5-(1-azepanyl)-6-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• Acid pKa: 14.0175085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9974792
• LogD (pH = 7.4): 1.9977125
• Log P: 1.9977156
• 摩尔折射率: 98.7913 cm^3
• 极化性: 33.658604 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.32
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 2