methyl 5-{[2-(2-hydroxyethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 651324
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nn2c(c1)CN(Cc1c(OCCO)cccc1)CCC2)C(=O)OC
• Canonical SMILES: OCCOc1ccccc1CN1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C18H23N3O4/c1-24-18(23)16-11-15-13-20(7-4-8-21(15)19-16)12-14-5-2-3-6-17(14)25-10-9-22/h2-3,5-6,11,22H,4,7-10,12-13H2,1H3
• InChIKey: DRPGUMLGVRGNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(2-hydroxyethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(2-hydroxyethoxy)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(2-hydroxyethoxy)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.051668663
• LogD (pH = 7.4): 1.1297832
• Log P: 1.2169657
• 摩尔折射率: 105.2994 cm^3
• 极化性: 36.086697 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.96
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7