1-ethyl-4-{[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 613382
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(cc(n1)CN1CCCOCC1)CN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-25-14-17(10-19(25)12-21)13-24-5-6-26-20(16-24)11-18(22-26)15-23-4-3-8-27-9-7-23/h10-11,14H,2-9,13,15-16H2,1H3
• InChIKey: KYWWFDLKSLCJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-(1,4-oxazepan-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4674658
• LogD (pH = 7.4): 0.9228438
• Log P: 1.1162453
• 摩尔折射率: 117.9888 cm^3
• 极化性: 40.488693 Å^3
• 极化表面积: 62.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.56
• 极化表面积: 62.25 Å^2
• 可自由旋转的化学键: 5