5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 557605
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)c1c(OCC(=C)C)cccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C19H20N4O2/c1-14(2)13-25-18-7-4-3-6-17(18)19(24)22-8-5-9-23-16(12-22)10-15(11-20)21-23/h3-4,6-7,10H,1,5,8-9,12-13H2,2H3
• InChIKey: WCMHVOYLWCFPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2908928
• LogD (pH = 7.4): 2.2908936
• Log P: 2.2908938
• 摩尔折射率: 106.4772 cm^3
• 极化性: 35.84297 Å^3
• 极化表面积: 71.15 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.0
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 4