4-benzyl-3-ethyl-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 617107
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCN(C(=O)Cn2nccc2C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C20H26N4O2/c1-3-18-14-22(20(26)15-24-16(2)9-11-21-24)12-10-19(25)23(18)13-17-7-5-4-6-8-17/h4-9,11,18H,3,10,12-15H2,1-2H3
• InChIKey: BBTYMAHWBGHEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(5-methylpyrazol-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.5661883
• LogD (pH = 7.4): 1.5665071
• Log P: 1.5665112
• 摩尔折射率: 111.7973 cm^3
• 极化性: 38.59575 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5