N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylbenzamide

• ChemBase编号: 661667
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1c(CC)cccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1ccccc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-2-16-7-3-4-10-20(16)21(27)23-14-18-13-19-15-25(11-6-12-26(19)24-18)22(28)17-8-5-9-17/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: JTZHLUKMBVUIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylbenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylbenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.080327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4404204
• LogD (pH = 7.4): 2.4404488
• Log P: 2.4404492
• 摩尔折射率: 120.2571 cm^3
• 极化性: 41.33153 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5