N-(2-fluoro-5-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 766071
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(n[nH]c1CCC(=O)Nc1c(ccc(c1)C)F)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21FN4O/c1-14-7-9-16(21)17(13-14)22-20(26)12-11-19-23-18(24-25-19)10-8-15-5-3-2-4-6-15/h2-7,9,13H,8,10-12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: KWSRVCZZZUIUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]propanamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.112277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5158925
• LogD (pH = 7.4): 4.507992
• Log P: 4.5160995
• 摩尔折射率: 101.7357 cm^3
• 极化性: 37.1147 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7