2-(5-acetylthiophen-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 709310
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H20N4O2S/c1-11(21)15-5-12(10-23-15)6-16(22)18-8-13-7-14-9-17-3-2-4-20(14)19-13/h5,7,10,17H,2-4,6,8-9H2,1H3,(H,18,22)
• InChIKey: LDJRWOQHUXVBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.618857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7867224
• LogD (pH = 7.4): -1.1582284
• Log P: 0.098846264
• 摩尔折射率: 100.3929 cm^3
• 极化性: 33.979755 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.98
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5