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

• ChemBase编号: 843410
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCN(Cc2cn(nc2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CCC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O/c1-15-3-5-16(6-4-15)14-22-10-9-21(8-7-18(22)23)13-17-11-19-20(2)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3
• InChIKey: DRTOEFGECGYNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-methylbenzyl)-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): 0.17980658
• LogD (pH = 7.4): 1.5950354
• Log P: 1.7642778
• 摩尔折射率: 103.5885 cm^3
• 极化性: 35.14687 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4