(2E)-3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide

• ChemBase编号: 507125
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SCC1OCCC1)C
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C19H23FN4O2S/c1-24-17(22-23-19(24)27-13-16-6-3-11-26-16)9-10-21-18(25)8-7-14-4-2-5-15(20)12-14/h2,4-5,7-8,12,16H,3,6,9-11,13H2,1H3,(H,21,25)/b8-7+
• InChIKey: OUMSIFIHABJTPJ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.640728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.346243
• LogD (pH = 7.4): 2.3462985
• Log P: 2.3462992
• 摩尔折射率: 107.392 cm^3
• 极化性: 39.803165 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8