4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane

• ChemBase编号: 655479
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n12c(cc(n1)CN1CCCOCC1)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C18H26N4O2/c1-15-3-4-18(24-15)14-21-6-7-22-17(13-21)11-16(19-22)12-20-5-2-9-23-10-8-20/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: WWALIKZZYAEDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane
• IUPAC传统名: 4-({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-oxazepane
• 别名: 5-[(5-methyl-2-furyl)methyl]-2-(1,4-oxazepan-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6932701
• LogD (pH = 7.4): 0.84622097
• Log P: 0.93958783
• 摩尔折射率: 105.5262 cm^3
• 极化性: 35.97745 Å^3
• 极化表面积: 46.67 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: 1.04
• LOG S: -1.49
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 4