methyl 5-(1-benzoylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 375156
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)c3ccccc3)CC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-21(27)19-14-18-15-24(10-5-11-25(18)22-19)17-8-12-23(13-9-17)20(26)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13,15H2,1H3
• InChIKey: VJLZJGWJZXZFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-benzoylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(1-benzoylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(1-benzoylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67332
• LogD (pH = 7.4): 1.0130918
• Log P: 1.4481407
• 摩尔折射率: 118.3241 cm^3
• 极化性: 40.57108 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4