1-(3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 324671
• 分子式: C18H15ClFN5O
• 平均质量: 371.7960032
• 单一同位素质量: 371.09491603
• SMILES: n1(c(ncn1)c1cc(N2C(=O)NCC2)ccc1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C1NCCN1c1cccc(c1)c1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H15ClFN5O/c19-15-5-2-6-16(20)14(15)10-25-17(22-11-23-25)12-3-1-4-13(9-12)24-8-7-21-18(24)26/h1-6,9,11H,7-8,10H2,(H,21,26)
• InChIKey: JBHXGKIUQQHLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}phenyl)imidazolidin-2-one
• 别名: 1-{3-[1-(2-chloro-6-fluorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.030883
• LogD (pH = 7.4): 3.0309572
• Log P: 3.0309582
• 摩尔折射率: 118.4542 cm^3
• 极化性: 36.583084 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4