N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethoxyacetamide

• ChemBase编号: 742208
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12n(nc(c1)CNC(=O)COCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-24-12-16(22)18-10-14-9-15-11-20(7-4-8-21(15)19-14)17(23)13-5-3-6-13/h9,13H,2-8,10-12H2,1H3,(H,18,22)
• InChIKey: FFNRNSHBYCFBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethoxyacetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethoxyacetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.150961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18905753
• LogD (pH = 7.4): -0.18902992
• Log P: -0.18902887
• 摩尔折射率: 101.1464 cm^3
• 极化性: 34.60854 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6