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

• ChemBase编号: 638817
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cn(nc1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-3-18-15-22(13-17-11-20-21(2)12-17)10-9-19(24)23(18)14-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3
• InChIKey: ZIOIBGRGKJDGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.12751378
• LogD (pH = 7.4): 1.7930231
• Log P: 2.1899538
• 摩尔折射率: 107.4901 cm^3
• 极化性: 37.06796 Å^3
• 极化表面积: 41.37 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: 1.83
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5