5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 539835
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)c1sc(cc1)C1OCCC1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H18N4O2S/c18-10-12-9-13-11-20(6-2-7-21(13)19-12)17(22)16-5-4-15(24-16)14-3-1-8-23-14/h4-5,9,14H,1-3,6-8,11H2
• InChIKey: OBSTTZFZTIQFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-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): 1.860615
• LogD (pH = 7.4): 1.8606158
• Log P: 1.860616
• 摩尔折射率: 102.0216 cm^3
• 极化性: 34.098072 Å^3
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 2