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

• ChemBase编号: 696874
• 分子式: C21H20ClFN4O2S
• 平均质量: 446.9255032
• 单一同位素质量: 446.0979528
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C21H20ClFN4O2S/c1-14(22)13-30-21-26-25-19(27(21)17-7-5-16(23)6-8-17)11-12-24-20(28)15-3-9-18(29-2)10-4-15/h3-10H,1,11-13H2,2H3,(H,24,28)
• InChIKey: VHDAWOJYRKFCQS-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)-4-methoxybenzamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-4-methoxybenzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8907266
• LogD (pH = 7.4): 3.8907523
• Log P: 3.8907526
• 摩尔折射率: 129.8306 cm^3
• 极化性: 45.033123 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: 3.5
• LOG S: -7.09
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8