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

• ChemBase编号: 400443
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H24N4O2/c1-18-5-2-3-6-20(18)17-26-16-15-25(14-11-22(26)28)23(29)19-7-9-21(10-8-19)27-13-4-12-24-27/h2-10,12-13H,11,14-17H2,1H3
• InChIKey: KYTXAIGBUWUAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[4-(pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]-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): 2.7787745
• LogD (pH = 7.4): 2.7788312
• Log P: 2.778832
• 摩尔折射率: 113.3759 cm^3
• 极化性: 43.122917 Å^3
• 极化表面积: 58.44 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: 3.32
• LOG S: -3.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4