3-(3-methoxyphenyl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase编号: 862067
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc([nH]n1)CNC(=O)CCc1cc(OC)ccc1)c1nccnc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H18N6O2/c1-25-13-4-2-3-12(9-13)5-6-16(24)20-11-15-21-17(23-22-15)14-10-18-7-8-19-14/h2-4,7-10H,5-6,11H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: OTGBSRGIYMZXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: 3-(3-methoxyphenyl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.246827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.117861
• LogD (pH = 7.4): 1.062575
• Log P: 1.1186169
• 摩尔折射率: 102.6751 cm^3
• 极化性: 35.45009 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.49
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 7