2-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 513440
• 分子式: C30H37N5O4
• 平均质量: 531.64588
• 单一同位素质量: 531.28455469
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cnn(c1)Cc1ccccc1)CC
• InChI: InChI=1S/C30H37N5O4/c1-3-32(4-2)29(37)23-39-27-20-33(16-15-24-11-7-5-8-12-24)28(36)22-34(21-27)30(38)26-17-31-35(19-26)18-25-13-9-6-10-14-25/h5-14,17,19,27H,3-4,15-16,18,20-23H2,1-2H3
• InChIKey: ZHVHZTGEZSWIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.41482
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2283623
• LogD (pH = 7.4): 2.2283738
• Log P: 2.228374
• 摩尔折射率: 161.4557 cm^3
• 极化性: 57.252876 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.42
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 9