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

• ChemBase编号: 568039
• 分子式: C14H9Cl2FN4O
• 平均质量: 339.1518632
• 单一同位素质量: 338.01374451
• SMILES: c1(c2n(Cc3c(Cl)cccc3F)ncn2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1c[nH]c(=O)c(c1)Cl)Cl
• InChI: InChI=1S/C14H9Cl2FN4O/c15-10-2-1-3-12(17)9(10)6-21-13(19-7-20-21)8-4-11(16)14(22)18-5-8/h1-5,7H,6H2,(H,18,22)
• InChIKey: XXOUYSGUESONLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1H-pyridin-2-one
• 别名: 3-chloro-5-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.783631
• LogD (pH = 7.4): 2.782112
• Log P: 2.783651
• 摩尔折射率: 94.4021 cm^3
• 极化性: 30.439339 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.61
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3