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

• ChemBase编号: 594145
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(nn(c1CNC(=O)C)Cc1cc(ccc1)C)c1ncccc1
• Canonical SMILES: CC(=O)NCc1nc(nn1Cc1cccc(c1)C)c1ccccn1
• InChI: InChI=1S/C18H19N5O/c1-13-6-5-7-15(10-13)12-23-17(11-20-14(2)24)21-18(22-23)16-8-3-4-9-19-16/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: VMJSBQHWTKYZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5833461
• LogD (pH = 7.4): 2.5833461
• Log P: 2.5833464
• 摩尔折射率: 113.9157 cm^3
• 极化性: 35.491524 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5