1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 373243
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC(=O)N(Cc3ccc(cc3)OC)CC2)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H30N4O3/c1-19-15-20(2)30(27-19)18-22-5-4-6-23(16-22)26(32)28-12-11-25(31)29(14-13-28)17-21-7-9-24(33-3)10-8-21/h4-10,15-16H,11-14,17-18H2,1-3H3
• InChIKey: CSOYFBOFFGXJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5024173
• LogD (pH = 7.4): 2.5051503
• Log P: 2.5051854
• 摩尔折射率: 139.6934 cm^3
• 极化性: 48.48404 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5