N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide

• ChemBase编号: 461607
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1c(CC)cccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5O3/c1-2-16-8-3-4-9-18(16)23-20(28)22(30)26-12-7-13-27-17(15-26)14-19(24-27)21(29)25-10-5-6-11-25/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H,23,28)
• InChIKey: ZNQFIZGLSXBJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide
• IUPAC传统名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide
• 别名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.322376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8193576
• LogD (pH = 7.4): 1.8193098
• Log P: 1.8193592
• 摩尔折射率: 126.3044 cm^3
• 极化性: 42.57242 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 1.51
• LOG S: -3.48
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4