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

• ChemBase编号: 631523
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc(cc1)OC)OC)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H20N4O5/c1-24-14-6-5-12(15(18-14)25-2)16(22)20-7-4-8-21-11(10-20)9-13(19-21)17(23)26-3/h5-6,9H,4,7-8,10H2,1-3H3
• InChIKey: HKFRGLRTDYKNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,6-dimethoxypyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,6-dimethoxypyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2,6-dimethoxypyridin-3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0772314
• LogD (pH = 7.4): 1.0772347
• Log P: 1.0772347
• 摩尔折射率: 104.2695 cm^3
• 极化性: 34.906757 Å^3
• 极化表面积: 95.78 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5