1-{3-[3-(3-fluorophenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 700060
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(nc(nn1C)COc1cc(F)ccc1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1nn(c(n1)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H18FN5O2/c1-24-18(13-4-2-6-15(10-13)25-9-8-21-19(25)26)22-17(23-24)12-27-16-7-3-5-14(20)11-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,26)
• InChIKey: PJRCHHPOJPDMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-fluorophenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[5-(3-fluorophenoxymethyl)-2-methyl-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{3-[(3-fluorophenoxy)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8339617
• LogD (pH = 7.4): 2.833971
• Log P: 2.8339713
• 摩尔折射率: 119.6233 cm^3
• 极化性: 37.20655 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5