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

• ChemBase编号: 727816
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(=O)N(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-18(4)20(17(3)22-25)15-23-11-10-21(26)24(13-12-23)14-19-9-7-6-8-16(19)2/h6-9H,5,10-15H2,1-4H3
• InChIKey: ZUJMSDVTRYYIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylbenzyl)-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): -0.117222965
• LogD (pH = 7.4): 1.6555902
• Log P: 2.4520173
• 摩尔折射率: 118.0783 cm^3
• 极化性: 40.515884 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -0.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4