4-[2-(4-fluorophenoxy)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 566860
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(ncc(c1)CN1CCC(=O)N(CC1)CCOc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c24-20-6-8-22(9-7-20)30-15-14-27-13-12-26(11-10-23(27)29)17-19-16-25-28(18-19)21-4-2-1-3-5-21/h1-9,16,18H,10-15,17H2
• InChIKey: NQQYGYOJQWLHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.83356047
• LogD (pH = 7.4): 2.5252805
• Log P: 2.9710932
• 摩尔折射率: 114.1616 cm^3
• 极化性: 44.061993 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7