6-(benzyloxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 316743
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H27N5O3/c34-27-20-32(28(35)24-9-11-25(12-10-24)33-15-5-14-30-33)19-26(36-21-22-6-2-1-3-7-22)18-31(27)17-23-8-4-13-29-16-23/h1-16,26H,17-21H2
• InChIKey: GLSIVCPTHRXVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[4-(pyrazol-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388056
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4756606
• LogD (pH = 7.4): 2.5469797
• Log P: 2.54799
• 摩尔折射率: 136.8047 cm^3
• 极化性: 52.58209 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.91
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7