5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 834710
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H15N5OS/c1-10-16-12(9-21-10)6-14(20)18-3-2-4-19-13(8-18)5-11(7-15)17-19/h5,9H,2-4,6,8H2,1H3
• InChIKey: CNXNXRSHYICELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.62046885
• LogD (pH = 7.4): 0.62180996
• Log P: 0.62182707
• 摩尔折射率: 89.8978 cm^3
• 极化性: 29.695183 Å^3
• 极化表面积: 74.81 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: 1.18
• LOG S: -2.67
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2