5-{2-[2-(butan-2-yl)phenoxy]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 843429
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12n(nc(c1)C#N)CCCN(C2)C(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCCn2c(C1)cc(n2)C#N)C
• InChI: InChI=1S/C20H24N4O2/c1-3-15(2)18-7-4-5-8-19(18)26-14-20(25)23-9-6-10-24-17(13-23)11-16(12-21)22-24/h4-5,7-8,11,15H,3,6,9-10,13-14H2,1-2H3
• InChIKey: CHLFCOYUHTYKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(butan-2-yl)phenoxy]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{2-[2-(sec-butyl)phenoxy]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(2-sec-butylphenoxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.529577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8262599
• LogD (pH = 7.4): 2.8262608
• Log P: 2.8262608
• 摩尔折射率: 110.6527 cm^3
• 极化性: 38.063755 Å^3
• 极化表面积: 71.15 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.04
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5