N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 563843
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(n(nc1)C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C21H24N4O/c1-16-8-6-7-11-18(16)19(17-9-4-3-5-10-17)14-21(26)22-13-12-20-23-15-24-25(20)2/h3-11,15,19H,12-14H2,1-2H3,(H,22,26)
• InChIKey: GTENXULMIHWQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1824307
• LogD (pH = 7.4): 3.182532
• Log P: 3.1825335
• 摩尔折射率: 115.0868 cm^3
• 极化性: 39.38495 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: 2.56
• LOG S: -3.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7