N-({1-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}methyl)acetamide

• ChemBase编号: 672448
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(nc(n1)CCc1ccccc1)CNC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCc1nc(nn1Cc1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C20H21FN4O/c1-15(26)22-13-20-23-19(12-9-16-5-3-2-4-6-16)24-25(20)14-17-7-10-18(21)11-8-17/h2-8,10-11H,9,12-14H2,1H3,(H,22,26)
• InChIKey: ALJIVYZCQJGDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}methyl)acetamide
• IUPAC传统名: N-({2-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: N-{[1-(4-fluorobenzyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.941176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.460152
• LogD (pH = 7.4): 3.4601796
• Log P: 3.460181
• 摩尔折射率: 110.156 cm^3
• 极化性: 37.11885 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7