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

• ChemBase编号: 794705
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccc(c1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-5-6-13(2)15(9-12)17(22)20-7-4-8-21-14(11-20)10-16(19-21)18(23)24-3/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: PXIIGUDLVMYACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,5-dimethylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,5-dimethylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,5-dimethylbenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.448177
• LogD (pH = 7.4): 2.4481773
• Log P: 2.4481773
• 摩尔折射率: 102.9554 cm^3
• 极化性: 34.180847 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.69
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3