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

• ChemBase编号: 414310
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22F2N4O/c23-19-7-5-16(6-8-19)22-18(13-25-26-22)14-27-10-9-21(29)28(12-11-27)15-17-3-1-2-4-20(17)24/h1-8,13H,9-12,14-15H2,(H,25,26)
• InChIKey: KNLQPLQBWUOTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9054843
• LogD (pH = 7.4): 2.676332
• Log P: 3.4456599
• 摩尔折射率: 108.5283 cm^3
• 极化性: 41.87156 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: 3.69
• LOG S: -1.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5