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

• ChemBase编号: 383040
• 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)c2cc(n3nccc3)ccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H24N4O2/c1-18-6-2-3-7-20(18)17-26-15-14-25(13-10-22(26)28)23(29)19-8-4-9-21(16-19)27-12-5-11-24-27/h2-9,11-12,16H,10,13-15,17H2,1H3
• InChIKey: MIZHSTVPRYDBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[3-(pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[3-(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): 2.7787747
• LogD (pH = 7.4): 2.7788312
• Log P: 2.778832
• 摩尔折射率: 113.3759 cm^3
• 极化性: 43.123352 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: -3.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4