2-[3-benzyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase编号: 392756
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1cccc(c1)C)C
• InChI: InChI=1S/C21H24N4O3/c1-15-7-6-10-18(11-15)25-21(28)24(13-20(27)22-16(2)14-26)19(23-25)12-17-8-4-3-5-9-17/h3-11,16,26H,12-14H2,1-2H3,(H,22,27)/t16-/m0/s1
• InChIKey: AAZBPQPBWMHAHZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC传统名: 2-[3-benzyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• 别名: 2-[3-benzyl-1-(3-methylphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[(1S)-2-hydroxy-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.816128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.514403
• LogD (pH = 7.4): 2.514403
• Log P: 2.514403
• 摩尔折射率: 106.0143 cm^3
• 极化性: 40.57474 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7