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

• ChemBase编号: 691956
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12n(nc(c1)CNC(=O)C(O)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(O)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-13(22)17(23)18-11-14-10-16-12-20(8-5-9-21(16)19-14)15-6-3-2-4-7-15/h10,13,15,22H,2-9,11-12H2,1H3,(H,18,23)
• InChIKey: FVPUKUOCLJDGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8590198
• LogD (pH = 7.4): -0.0857858
• Log P: 0.72781223
• 摩尔折射率: 100.8833 cm^3
• 极化性: 34.73769 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.28
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4