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

• ChemBase编号: 486568
• 分子式: C17H16ClFN4O2
• 平均质量: 362.7859432
• 单一同位素质量: 362.09458167
• SMILES: n1(c(nc(n1)COCC)c1c[nH]c(=O)cc1)Cc1c(Cl)cccc1F
• Canonical SMILES: CCOCc1nc(n(n1)Cc1c(F)cccc1Cl)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H16ClFN4O2/c1-2-25-10-15-21-17(11-6-7-16(24)20-8-11)23(22-15)9-12-13(18)4-3-5-14(12)19/h3-8H,2,9-10H2,1H3,(H,20,24)
• InChIKey: AGJRGODEYDHHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.141227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0537307
• LogD (pH = 7.4): 3.0536597
• Log P: 3.0537317
• 摩尔折射率: 105.4372 cm^3
• 极化性: 34.73519 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6