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

• ChemBase编号: 699442
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C18H28N6O3/c1-12(2)10-23-6-3-7-24-14(11-23)8-13(22-24)9-19-16(25)5-4-15-17(26)21-18(27)20-15/h8,12,15H,3-7,9-11H2,1-2H3,(H,19,25)(H2,20,21,26,27)
• InChIKey: KXXIGQFDOMHZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.661707
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.454679
• LogD (pH = 7.4): -1.7037293
• Log P: -0.79387796
• 摩尔折射率: 111.1039 cm^3
• 极化性: 38.435562 Å^3
• 极化表面积: 108.36 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 7