1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methoxy-1,4-diazepan-2-one

• ChemBase编号: 508341
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OC)Cc1ccccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-19-23(25(31)29(26(19)2)21-12-8-5-9-13-21)17-27-15-22(32-3)16-28(24(30)18-27)14-20-10-6-4-7-11-20/h4-13,22H,14-18H2,1-3H3
• InChIKey: MUVMMRDDBGZTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methoxy-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methoxy-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methoxy-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33239743
• LogD (pH = 7.4): 1.612119
• Log P: 1.7266303
• 摩尔折射率: 125.3329 cm^3
• 极化性: 47.91781 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -0.72
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 5