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

• ChemBase编号: 769193
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(c(nc(n1)C)c1ccc(cc1)OCCNC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)c1nc(nn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4O2/c1-14-23-20(25(24-14)13-16-3-7-18(21)8-4-16)17-5-9-19(10-6-17)27-12-11-22-15(2)26/h3-10H,11-13H2,1-2H3,(H,22,26)
• InChIKey: SSGNLEVEFBBRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.074581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9915006
• LogD (pH = 7.4): 2.9915829
• Log P: 2.991584
• 摩尔折射率: 122.5473 cm^3
• 极化性: 38.547222 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7