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

• ChemBase编号: 791852
• 分子式: C24H22FN5OS
• 平均质量: 447.5277832
• 单一同位素质量: 447.15290957
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2cc(F)ccc2)ccc1)SCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H22FN5OS/c1-30-22(28-29-24(30)32-16-21-10-2-3-12-26-21)11-13-27-23(31)19-8-4-6-17(14-19)18-7-5-9-20(25)15-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,31)
• InChIKey: HEJIMJZMZPNTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3'-fluoro-N-(2-{4-methyl-5-[(2-pyridinylmethyl)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): 3.582462
• LogD (pH = 7.4): 3.605993
• Log P: 3.606302
• 摩尔折射率: 126.4057 cm^3
• 极化性: 48.3326 Å^3
• 极化表面积: 72.7 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: 2.04
• LOG S: -8.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8