N-phenyl-5-[1-(pyrazin-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 335533
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nn2c(c1)CN(C(Cc1nccnc1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C21H24N6O/c1-16(12-18-14-22-8-9-23-18)26-10-5-11-27-19(15-26)13-20(25-27)21(28)24-17-6-3-2-4-7-17/h2-4,6-9,13-14,16H,5,10-12,15H2,1H3,(H,24,28)
• InChIKey: PIGHYFZYUGYHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[1-(pyrazin-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[1-(pyrazin-2-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(1-methyl-2-pyrazin-2-ylethyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.555358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.123837285
• LogD (pH = 7.4): 1.4088163
• Log P: 1.6528616
• 摩尔折射率: 120.3343 cm^3
• 极化性: 41.0865 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5