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

• ChemBase编号: 415759
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H24N4O2/c1-18-7-2-3-8-19(18)17-26-16-15-25(14-11-22(26)28)23(29)20-9-4-5-10-21(20)27-13-6-12-24-27/h2-10,12-13H,11,14-17H2,1H3
• InChIKey: XNXBMJNJOWFQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[2-(pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[2-(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): 2.7787755
• LogD (pH = 7.4): 2.7788312
• Log P: 2.778832
• 摩尔折射率: 113.3759 cm^3
• 极化性: 43.12831 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: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4