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

• ChemBase编号: 532676
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2S/c1-26-19(24-25-21(26)29-14-15-7-10-17(22)11-8-15)13-23-20(27)12-9-16-5-3-4-6-18(16)28-2/h3-8,10-11H,9,12-14H2,1-2H3,(H,23,27)
• InChIKey: BWXQSGMPZHQXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.332854
• LogD (pH = 7.4): 3.332882
• Log P: 3.3328831
• 摩尔折射率: 114.2664 cm^3
• 极化性: 42.889088 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -6.25
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8