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

• ChemBase编号: 611202
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-20-22-12-16(13-23-20)14-26-9-6-10-27-18(15-26)11-19(25-27)21(28)24-17-7-4-3-5-8-17/h3-5,7-8,11-13H,2,6,9-10,14-15H2,1H3,(H,24,28)
• InChIKey: GVPLTQPYRZVUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(2-ethylpyrimidin-5-yl)methyl]-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: 12.555348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8079364
• LogD (pH = 7.4): 2.4093359
• Log P: 2.4262538
• 摩尔折射率: 121.9677 cm^3
• 极化性: 41.086765 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: 1.7
• LOG S: -3.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5