3-{3-[(2-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}propanamide

• ChemBase编号: 488142
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)CCC(=O)N)c1nc(ccc1)C
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)c1cccc(n1)C)CCC(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-13-6-5-9-18(21-13)24-19(11-10-16(20)25)22-17(23-24)12-14-7-3-4-8-15(14)26-2/h3-9H,10-12H2,1-2H3,(H2,20,25)
• InChIKey: GZEYDUDQYXOODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}propanamide
• IUPAC传统名: 3-{5-[(2-methoxyphenyl)methyl]-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl}propanamide
• 别名: 3-[3-(2-methoxybenzyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.6050625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2512488
• LogD (pH = 7.4): 2.2514255
• Log P: 2.251428
• 摩尔折射率: 99.3076 cm^3
• 极化性: 37.331326 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 7