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

• ChemBase编号: 521949
• 分子式: C29H31FN4O4S
• 平均质量: 550.6442432
• 单一同位素质量: 550.20500471
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc(c(c(c1)OC)OC)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(CC(=O)NCCc2nnc(n2c2ccc(cc2)F)SCc2ccccc2C)cc(c1OC)OC
• InChI: InChI=1S/C29H31FN4O4S/c1-19-7-5-6-8-21(19)18-39-29-33-32-26(34(29)23-11-9-22(30)10-12-23)13-14-31-27(35)17-20-15-24(36-2)28(38-4)25(16-20)37-3/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,31,35)
• InChIKey: FYLMSZORNJWYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9813385
• LogD (pH = 7.4): 4.9813643
• Log P: 4.9813647
• 摩尔折射率: 162.4293 cm^3
• 极化性: 58.187546 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -8.1
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9