methyl 5-(3-phenoxypropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 390144
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nn2c(c1)CN(C(=O)CCOc1ccccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c1-24-18(23)16-12-14-13-20(9-5-10-21(14)19-16)17(22)8-11-25-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
• InChIKey: XDABJAYVYFDJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-phenoxypropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(3-phenoxypropanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(3-phenoxypropanoyl)-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): 1.3210763
• LogD (pH = 7.4): 1.3210765
• Log P: 1.3210765
• 摩尔折射率: 102.864 cm^3
• 极化性: 35.24673 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6