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

• ChemBase编号: 402480
• 分子式: C26H22ClFN4O2S
• 平均质量: 508.9948832
• 单一同位素质量: 508.11360286
• SMILES: n1(c(nnc1CNC(=O)c1cc(c2cc(F)ccc2)ccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)c2cccc(c2)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C26H22ClFN4O2S/c1-17(27)16-35-26-31-30-24(32(26)22-9-11-23(34-2)12-10-22)15-29-25(33)20-7-3-5-18(13-20)19-6-4-8-21(28)14-19/h3-14H,1,15-16H2,2H3,(H,29,33)
• InChIKey: RGTHCAFXAZGMKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3009515
• LogD (pH = 7.4): 5.300965
• Log P: 5.3009653
• 摩尔折射率: 150.2674 cm^3
• 极化性: 54.08816 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.33
• LOG S: -8.75
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8