1-[4-({5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 492578
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n12c(cc(n1)CN1CCN(C(=O)C)CCC1)CN(Cc1nc(on1)C)CC2
• Canonical SMILES: Cc1onc(n1)CN1CCn2c(C1)cc(n2)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H27N7O2/c1-14-19-18(21-27-14)13-23-7-9-25-17(12-23)10-16(20-25)11-22-4-3-5-24(8-6-22)15(2)26/h10H,3-9,11-13H2,1-2H3
• InChIKey: GELIHJHLKVTMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5002865
• LogD (pH = 7.4): -0.56482214
• Log P: -0.52076167
• 摩尔折射率: 113.7999 cm^3
• 极化性: 38.46676 Å^3
• 极化表面积: 83.53 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: 7
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.35
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 4