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

• ChemBase编号: 373046
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12n(nc(c1)CNC(=O)CO)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C15H22N4O3/c20-10-14(21)16-8-12-7-13-9-18(5-2-6-19(13)17-12)15(22)11-3-1-4-11/h7,11,20H,1-6,8-10H2,(H,16,21)
• InChIKey: SPYBUOFNZLAXAT-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-hydroxyacetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-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: 12.937904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.188992
• LogD (pH = 7.4): -1.1889648
• Log P: -1.1889633
• 摩尔折射率: 91.6466 cm^3
• 极化性: 30.87599 Å^3
• 极化表面积: 87.46 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: -1.08
• LOG S: -1.82
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4