4-[2-(4-fluorophenoxy)ethyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 600594
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(=O)N(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c24-20-6-8-21(9-7-20)30-15-14-28-13-12-27(11-10-22(28)29)17-19-16-25-26-23(19)18-4-2-1-3-5-18/h1-9,16H,10-15,17H2,(H,25,26)
• InChIKey: SXPDJMHPVIVOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.475448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51118344
• LogD (pH = 7.4): 2.28335
• Log P: 3.2225344
• 摩尔折射率: 114.2515 cm^3
• 极化性: 44.7379 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -3.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7