3-chloro-5-[1-ethyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 824341
• 分子式: C16H14ClFN4O2
• 平均质量: 348.7593632
• 单一同位素质量: 348.07893161
• SMILES: c1(c2cc(c(=O)[nH]c2)Cl)nc(nn1CC)COc1cc(F)ccc1
• Canonical SMILES: CCn1nc(nc1c1c[nH]c(=O)c(c1)Cl)COc1cccc(c1)F
• InChI: InChI=1S/C16H14ClFN4O2/c1-2-22-15(10-6-13(17)16(23)19-8-10)20-14(21-22)9-24-12-5-3-4-11(18)7-12/h3-8H,2,9H2,1H3,(H,19,23)
• InChIKey: HUXBIBLYRHHICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.796898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1448631
• LogD (pH = 7.4): 3.1432955
• Log P: 3.1448834
• 摩尔折射率: 100.3198 cm^3
• 极化性: 32.863586 Å^3
• 极化表面积: 69.04 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: 1.6
• LOG S: -3.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5