4-benzyl-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 753561
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(=O)N(Cc2ccccc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-19-23(20(2)29(26-19)22-11-7-4-8-12-22)17-25(31)27-14-13-24(30)28(16-15-27)18-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3
• InChIKey: ITISOBWZUSWNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-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): 2.5756056
• LogD (pH = 7.4): 2.576496
• Log P: 2.5765073
• 摩尔折射率: 122.1273 cm^3
• 极化性: 46.944454 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5