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

• ChemBase编号: 536602
• 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)C(OC)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCC(C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1)OC
• InChI: InChI=1S/C18H28N4O3/c1-3-16(25-2)17(23)19-11-14-10-15-12-21(8-5-9-22(15)20-14)18(24)13-6-4-7-13/h10,13,16H,3-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: JEQXGEPLTZBKFU-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-methoxybutanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxybutanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxybutanamide

理论计算性质

JChem

• Acid pKa: 13.11857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5454211
• LogD (pH = 7.4): 0.5454487
• Log P: 0.5454498
• 摩尔折射率: 105.4157 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6