5-acetyl-N-(2-hydroxy-2-phenylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 446757
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H22N4O3/c1-13(23)21-8-5-9-22-15(12-21)10-16(20-22)18(25)19-11-17(24)14-6-3-2-4-7-14/h2-4,6-7,10,17,24H,5,8-9,11-12H2,1H3,(H,19,25)
• InChIKey: WMUCYFZEOMXLLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7597065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.067863256
• LogD (pH = 7.4): -0.06786243
• Log P: -0.06786224
• 摩尔折射率: 104.7274 cm^3
• 极化性: 35.42748 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4