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

• ChemBase编号: 708086
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(nn2c(c1)CN(C(=O)C1CC(OCC1)(C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-17(2)10-12(5-8-24-17)15(21)19-6-4-7-20-13(11-19)9-14(18-20)16(22)23-3/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: PZGQZWPSYZMGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,2-dimethyloxane-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,2-dimethyloxane-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 0.6853156
• LogD (pH = 7.4): 0.68531764
• Log P: 0.6853177
• 摩尔折射率: 100.0102 cm^3
• 极化性: 34.172 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.7
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3