N,5-dimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 349723
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-23-10-6-12-25-17(15-23)13-18(22-25)20(27)24(2)14-16-7-3-4-8-19(16)26-11-5-9-21-26/h3-5,7-9,11,13H,6,10,12,14-15H2,1-2H3
• InChIKey: YCZJWIVILZCVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.116069935
• LogD (pH = 7.4): 1.4936358
• Log P: 1.6450729
• 摩尔折射率: 117.7521 cm^3
• 极化性: 40.250954 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.96
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4