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

• ChemBase编号: 562356
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c1-12(9-15-5-3-8-24-15)18-17(23)16-10-14-11-20(13(2)22)6-4-7-21(14)19-16/h3,5,8,10,12H,4,6-7,9,11H2,1-2H3,(H,18,23)
• InChIKey: IICGBFBJHPXWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(thiophen-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(thiophen-2-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[1-methyl-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1805893
• LogD (pH = 7.4): 1.1805903
• Log P: 1.1805903
• 摩尔折射率: 104.939 cm^3
• 极化性: 35.320526 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.003
• LOG S: -3.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4