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

• ChemBase编号: 440698
• 分子式: C15H16ClFN4OS
• 平均质量: 354.8301432
• 单一同位素质量: 354.07173805
• SMILES: n1(c(nnc1CCNC(=O)C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)C
• InChI: InChI=1S/C15H16ClFN4OS/c1-10(16)9-23-15-20-19-14(7-8-18-11(2)22)21(15)13-5-3-12(17)4-6-13/h3-6H,1,7-9H2,2H3,(H,18,22)
• InChIKey: QLJVOXKQENSYLT-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)acetamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.25719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1942234
• LogD (pH = 7.4): 2.1942492
• Log P: 2.1942494
• 摩尔折射率: 102.6969 cm^3
• 极化性: 34.998047 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7