5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 389917
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-23-18(11-17(22-23)14-6-3-2-4-7-14)19(26)24-8-5-9-25-16(13-24)10-15(12-20)21-25/h2-4,6-7,10-11H,5,8-9,13H2,1H3
• InChIKey: PZTFGZMLGGXTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-(2-methyl-5-phenylpyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)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): 1.854876
• LogD (pH = 7.4): 1.8548906
• Log P: 1.8548907
• 摩尔折射率: 120.1144 cm^3
• 极化性: 37.559174 Å^3
• 极化表面积: 79.74 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: 1.77
• LOG S: -3.5
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 2