4-benzyl-3-ethyl-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 537626
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)[nH]nc(c1C)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-17-14-24(21(27)20-15(3)18(5-2)22-23-20)12-11-19(26)25(17)13-16-9-7-6-8-10-16/h6-10,17H,4-5,11-14H2,1-3H3,(H,22,23)
• InChIKey: HXBZJLJLATVGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6880884
• LogD (pH = 7.4): 2.6881795
• Log P: 2.688202
• 摩尔折射率: 106.7403 cm^3
• 极化性: 40.150368 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5