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

• ChemBase编号: 321451
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccc(cc1)OC)O)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)O
• InChI: InChI=1S/C18H21N3O5/c1-25-14-6-4-12(5-7-14)16(22)17(23)20-8-3-9-21-13(11-20)10-15(19-21)18(24)26-2/h4-7,10,16,22H,3,8-9,11H2,1-2H3
• InChIKey: RGQHAKDNYHMVGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52867
• LogD (pH = 7.4): 0.5286665
• Log P: 0.52867025
• 摩尔折射率: 104.7258 cm^3
• 极化性: 35.8954 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5