N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethoxypropanamide

• ChemBase编号: 479079
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12n(nc(c1)CNC(=O)CCOCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCOCCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-25-10-7-17(23)19-12-15-11-16-13-21(8-4-9-22(16)20-15)18(24)14-5-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,19,23)
• InChIKey: PPCMIVRZINXVOA-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)-3-ethoxypropanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethoxypropanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-ethoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.140951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047955204
• LogD (pH = 7.4): 0.047983434
• Log P: 0.047983862
• 摩尔折射率: 105.8458 cm^3
• 极化性: 36.44206 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7