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

• ChemBase编号: 333367
• 分子式: C28H29FN4O3S
• 平均质量: 520.6182632
• 单一同位素质量: 520.19444003
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)Cc1c(ccc(c1)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)OC
• InChI: InChI=1S/C28H29FN4O3S/c1-33-27(31-32-28(33)37-18-20-11-7-8-12-23(20)29)24(15-19-9-5-4-6-10-19)30-26(34)17-21-16-22(35-2)13-14-25(21)36-3/h4-14,16,24H,15,17-18H2,1-3H3,(H,30,34)
• InChIKey: NWIIBGSXVUSWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.03649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.955709
• LogD (pH = 7.4): 4.9557247
• Log P: 4.955734
• 摩尔折射率: 145.2415 cm^3
• 极化性: 54.984116 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.57
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9