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

• ChemBase编号: 392045
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-7-5-6-10-20(18)17-27-14-13-26(12-11-22(27)28)16-21-15-24-25-23(21)19-8-3-2-4-9-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25)
• InChIKey: HKQJXRZIHUXRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.475448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87566334
• LogD (pH = 7.4): 2.6399062
• Log P: 3.6736774
• 摩尔折射率: 113.1367 cm^3
• 极化性: 44.3859 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.81
• LOG S: -1.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5