N-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 513943
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nn2c(c1)CN(Cc1c(OC)cccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1OC
• InChI: InChI=1S/C18H24N4O3/c1-25-17-6-3-2-5-14(17)12-21-8-4-9-22-15(13-21)11-16(20-22)18(24)19-7-10-23/h2-3,5-6,11,23H,4,7-10,12-13H2,1H3,(H,19,24)
• InChIKey: FNDXMBLGANKKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65308225
• LogD (pH = 7.4): 0.4225263
• Log P: 0.4878051
• 摩尔折射率: 107.2492 cm^3
• 极化性: 36.33024 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6