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

• ChemBase编号: 385438
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2cc(F)ccc2)ccc1)SCC1OCCC1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H25FN4O2S/c1-28-21(26-27-23(28)31-15-20-9-4-12-30-20)10-11-25-22(29)18-7-2-5-16(13-18)17-6-3-8-19(24)14-17/h2-3,5-8,13-14,20H,4,9-12,15H2,1H3,(H,25,29)
• InChIKey: STOQQWPLKQIZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3'-fluoro-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-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): 3.488211
• LogD (pH = 7.4): 3.4882662
• Log P: 3.488267
• 摩尔折射率: 122.7825 cm^3
• 极化性: 46.973064 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: 2.19
• LOG S: -7.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8