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

• ChemBase编号: 759149
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c12n(nc(c1)CNC(=O)COCCOC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COCCOCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O4/c1-25-8-9-26-13-17(23)19-11-15-10-16-12-21(6-3-7-22(16)20-15)18(24)14-4-2-5-14/h10,14H,2-9,11-13H2,1H3,(H,19,23)
• InChIKey: KVGWJFHQDCCIJE-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-(2-methoxyethoxy)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methoxyethoxy)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-methoxyethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.121925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59284097
• LogD (pH = 7.4): -0.59281343
• Log P: -0.59281236
• 摩尔折射率: 107.4413 cm^3
• 极化性: 37.167675 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.24
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8