2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 857652
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)COc1ccc(cc1)CC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-2-17-6-8-19(9-7-17)29-16-21(27)25-12-5-13-26-18(15-25)14-20(23-26)22(28)24-10-3-4-11-24/h6-9,14H,2-5,10-13,15-16H2,1H3
• InChIKey: OHPKKDIGOQWTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-[(4-ethylphenoxy)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.530054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9423659
• LogD (pH = 7.4): 1.9423667
• Log P: 1.9423667
• 摩尔折射率: 122.1943 cm^3
• 极化性: 42.034927 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5