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

• ChemBase编号: 684476
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(non3)cc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H20N6O3/c24-7-4-18-17(25)16-9-13-11-22(5-1-6-23(13)19-16)10-12-2-3-14-15(8-12)21-26-20-14/h2-3,8-9,24H,1,4-7,10-11H2,(H,18,25)
• InChIKey: MQJABMLSSMRPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,1,3-benzoxadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2,1,3-benzoxadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2,1,3-benzoxadiazol-5-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): -1.163149
• LogD (pH = 7.4): -0.07250979
• Log P: -0.004500962
• 摩尔折射率: 106.8628 cm^3
• 极化性: 36.472675 Å^3
• 极化表面积: 109.31 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: 2
• Log P: 0.39
• LOG S: -2.13
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 5