5-(2H-1,3-benzodioxol-4-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 351357
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nn2c(c1)CN(Cc1c3OCOc3ccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C18H22N4O4/c23-8-5-19-18(24)15-9-14-11-21(6-2-7-22(14)20-15)10-13-3-1-4-16-17(13)26-12-25-16/h1,3-4,9,23H,2,5-8,10-12H2,(H,19,24)
• InChIKey: XZMQAEQKJRPVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(1,3-benzodioxol-4-ylmethyl)-N-(2-hydroxyethyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57513374
• LogD (pH = 7.4): 0.23713093
• Log P: 0.2687098
• 摩尔折射率: 106.5529 cm^3
• 极化性: 36.314117 Å^3
• 极化表面积: 88.85 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: 2
• Log P: 0.34
• LOG S: -3.42
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5