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

• ChemBase编号: 463639
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H32N4O/c1-5-20-15-24(16-21-17(3)23-26(6-2)18(21)4)13-12-22(27)25(20)14-19-10-8-7-9-11-19/h7-11,20H,5-6,12-16H2,1-4H3
• InChIKey: JTVZMBCDDPGEKQ-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-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-ethyl-3,5-dimethyl-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): 0.47401088
• LogD (pH = 7.4): 2.2298791
• Log P: 2.8776932
• 摩尔折射率: 121.9799 cm^3
• 极化性: 42.437653 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6