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

• ChemBase编号: 447074
• 分子式: C26H25FN4O2S
• 平均质量: 476.5657032
• 单一同位素质量: 476.16822528
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1ccc(cc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C26H25FN4O2S/c1-31-24(29-30-26(31)34-17-20-10-6-7-11-22(20)27)23(16-18-8-4-3-5-9-18)28-25(32)19-12-14-21(33-2)15-13-19/h3-15,23H,16-17H2,1-2H3,(H,28,32)
• InChIKey: LILVLSMDZRVLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-methoxybenzamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-methoxybenzamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.981179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.133215
• LogD (pH = 7.4): 5.1332393
• Log P: 5.1332397
• 摩尔折射率: 134.7269 cm^3
• 极化性: 50.404617 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: 3.79
• LOG S: -7.26
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8