1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 644108
• 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)CCOc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c24-20-6-8-21(9-7-20)28-18-19(16-25-28)17-26-11-10-23(29)27(13-12-26)14-15-30-22-4-2-1-3-5-22/h1-9,16,18H,10-15,17H2
• InChIKey: NLMDMZNESHDUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)-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): 0.8667896
• LogD (pH = 7.4): 2.5473578
• Log P: 2.9710932
• 摩尔折射率: 114.1616 cm^3
• 极化性: 44.061928 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: 4.39
• LOG S: -3.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7