3-(3-fluorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 523472
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2cc(F)ccc2)ccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2S/c1-26-19(24-25-21(26)29-12-11-28-2)9-10-23-20(27)17-7-3-5-15(13-17)16-6-4-8-18(22)14-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)
• InChIKey: ZDDLLZBTLWPITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3'-fluoro-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.065913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0226462
• LogD (pH = 7.4): 3.0227017
• Log P: 3.0227025
• 摩尔折射率: 115.5713 cm^3
• 极化性: 44.019302 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8