5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 600765
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H24N4O4/c1-3-24-15-10-23-9-14(15)17-16(22)13-7-12-8-19(11(2)21)5-4-6-20(12)18-13/h7,14-15H,3-6,8-10H2,1-2H3,(H,17,22)/t14-,15-/m0/s1
• InChIKey: JQSRGQVVGDGNSG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9511353
• LogD (pH = 7.4): -0.9511344
• Log P: -0.95113426
• 摩尔折射率: 98.3593 cm^3
• 极化性: 33.31489 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.9
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4