(4S)-4-acetamido-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase编号: 822447
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1ccc(cc1)F)C)CCC(=O)N
• InChI: InChI=1S/C15H18FN5O2/c1-9-18-15(13(19-10(2)22)7-8-14(17)23)21(20-9)12-5-3-11(16)4-6-12/h3-6,13H,7-8H2,1-2H3,(H2,17,23)(H,19,22)/t13-/m0/s1
• InChIKey: YYTVMQVOADUWLK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC传统名: (4S)-4-acetamido-4-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]butanamide
• 别名: (4S)-4-(acetylamino)-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.225648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5316042
• LogD (pH = 7.4): 0.5316118
• Log P: 0.5316179
• 摩尔折射率: 82.7853 cm^3
• 极化性: 31.474857 Å^3
• 极化表面积: 102.9 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: 2
• Log P: 0.28
• LOG S: -3.08
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6