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

• ChemBase编号: 654996
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-13-25-19(10-12-22-25)21(27)23-14-11-20(26)24(18(4-2)16-23)15-17-8-6-5-7-9-17/h5-10,12,18H,3-4,11,13-16H2,1-2H3
• InChIKey: NVKQMRVPDYOZBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.345867
• LogD (pH = 7.4): 2.3458807
• Log P: 2.345881
• 摩尔折射率: 116.9693 cm^3
• 极化性: 40.22636 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6