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

• ChemBase编号: 707674
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-8-17-13-19(23-22-17)21(27)24-12-11-20(26)25(18(4-2)15-24)14-16-9-6-5-7-10-16/h5-7,9-10,13,18H,3-4,8,11-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: LAKZEAPHVVGDJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6192045
• LogD (pH = 7.4): 2.6175327
• Log P: 2.6193492
• 摩尔折射率: 106.3001 cm^3
• 极化性: 40.22666 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.88
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6