N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(4-fluorophenyl)benzamide

• ChemBase编号: 521315
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1cc(c2ccc(cc2)F)ccc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4OS/c1-4-27-20-24-23-18(25(20)3)13(2)22-19(26)16-7-5-6-15(12-16)14-8-10-17(21)11-9-14/h5-13H,4H2,1-3H3,(H,22,26)
• InChIKey: QIWGARNNYDTSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(4-fluorophenyl)benzamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-3-(4-fluorophenyl)benzamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.990977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9141178
• LogD (pH = 7.4): 3.9141445
• Log P: 3.9141448
• 摩尔折射率: 108.9169 cm^3
• 极化性: 41.475567 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -7.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5