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

• ChemBase编号: 783920
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c12n(nc(c1)C#N)CCCN(C2)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H19N5S/c1-14-5-2-3-6-18(14)19-21-11-17(25-19)13-23-7-4-8-24-16(12-23)9-15(10-20)22-24/h2-3,5-6,9,11H,4,7-8,12-13H2,1H3
• InChIKey: AJJHWGRWKAHPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-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): 2.1529016
• LogD (pH = 7.4): 3.3546026
• Log P: 3.446782
• 摩尔折射率: 121.3755 cm^3
• 极化性: 38.304348 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.25
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3