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

• ChemBase编号: 397839
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H23FN4O/c23-20-9-5-4-8-18(20)16-27-13-12-26(11-10-21(27)28)15-19-14-24-25-22(19)17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,25)
• InChIKey: VDQOTFYOLSEBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6408541
• LogD (pH = 7.4): 2.4148111
• Log P: 3.302958
• 摩尔折射率: 108.3119 cm^3
• 极化性: 42.220573 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5