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

• ChemBase编号: 837618
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CNC(=O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CNC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-13(25)21-12-19-22-18(11-14-6-5-7-15(20)10-14)23-24(19)16-8-3-4-9-17(16)26-2/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: XBPRSMFQUKAAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1868007
• LogD (pH = 7.4): 3.1868083
• Log P: 3.1868103
• 摩尔折射率: 101.4523 cm^3
• 极化性: 38.99544 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6