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

• ChemBase编号: 697488
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c(c2ccccc2)cccc1)C
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H18N4O/c1-12(17-20-13(2)21-22-17)19-18(23)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: PTOZLVJZGXKYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2360916
• LogD (pH = 7.4): 3.2266593
• Log P: 3.2365057
• 摩尔折射率: 91.0887 cm^3
• 极化性: 35.086296 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4