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

• ChemBase编号: 748639
• 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)c(nn(c1)CC)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-18-14-23(21(27)19-15-24(5-2)22-16(19)3)12-11-20(26)25(18)13-17-9-7-6-8-10-17/h6-10,15,18H,4-5,11-14H2,1-3H3
• InChIKey: WJAQDEQDMNPUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-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): 2.0345929
• LogD (pH = 7.4): 2.034726
• Log P: 2.0347276
• 摩尔折射率: 117.1593 cm^3
• 极化性: 40.145336 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: 1.82
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5