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

• ChemBase编号: 654268
• 分子式: C23H24ClFN4O2S
• 平均质量: 474.9786632
• 单一同位素质量: 474.12925293
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C23H24ClFN4O2S/c1-16(24)15-32-23-28-27-21(29(23)19-10-8-18(25)9-11-19)13-14-26-22(30)12-7-17-5-3-4-6-20(17)31-2/h3-6,8-11H,1,7,12-15H2,2H3,(H,26,30)
• InChIKey: NJMLSAMDZRWKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3154607
• LogD (pH = 7.4): 4.3154864
• Log P: 4.315487
• 摩尔折射率: 138.483 cm^3
• 极化性: 48.9161 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -7.35
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10