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

• ChemBase编号: 668615
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nn(c1C)CC)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H30N4O2/c1-5-19-15-24(22(28)21-16(3)23-26(6-2)17(21)4)13-12-20(27)25(19)14-18-10-8-7-9-11-18/h7-11,19H,5-6,12-15H2,1-4H3
• InChIKey: BVMOOMSPDUISBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-ethyl-3,5-dimethyl-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): 2.2338336
• LogD (pH = 7.4): 2.2342832
• Log P: 2.234289
• 摩尔折射率: 122.309 cm^3
• 极化性: 41.907436 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: 2.28
• LOG S: -3.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5