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

• ChemBase编号: 473407
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12n(nc(c1)CNC(=O)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c21-12-16(22)17-10-13-9-15-11-19(7-4-8-20(15)18-13)14-5-2-1-3-6-14/h9,14,21H,1-8,10-12H2,(H,17,22)
• InChIKey: FDKLGFATRIZVPJ-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-hydroxyacetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.124974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.427784
• LogD (pH = 7.4): -0.65454996
• Log P: 0.15904798
• 摩尔折射率: 96.3894 cm^3
• 极化性: 32.900166 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: 0.52
• LOG S: -1.88
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4