1-benzyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-hydroxy-1,4-diazepan-2-one

• ChemBase编号: 319028
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(Cc2ccccc2)C(=O)CN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-13-8-16(20(2)19-13)18(25)22-11-15(23)10-21(17(24)12-22)9-14-6-4-3-5-7-14/h3-8,15,23H,9-12H2,1-2H3
• InChIKey: GABUDXKESRGNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-hydroxy-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-(2,5-dimethylpyrazole-3-carbonyl)-6-hydroxy-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-hydroxy-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.476042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20864259
• LogD (pH = 7.4): -0.20852588
• Log P: -0.20852435
• 摩尔折射率: 104.6085 cm^3
• 极化性: 35.275406 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.38
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3