5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 539932
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C#N)CCC2)scc2c1CCCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H18N4OS/c18-9-13-8-14-10-20(6-3-7-21(14)19-13)17(22)16-15-5-2-1-4-12(15)11-23-16/h8,11H,1-7,10H2
• InChIKey: YWGNWQJWTRULEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8390884
• LogD (pH = 7.4): 2.8390894
• Log P: 2.8390894
• 摩尔折射率: 100.9414 cm^3
• 极化性: 33.21057 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 1