N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide

• ChemBase编号: 770602
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1NC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-12-5-4-6-13(9-12)11-20-18(26)14-7-2-3-8-15(14)21-17(25)10-16-22-19(27)24-23-16/h2-9H,10-11H2,1H3,(H,20,26)(H,21,25)(H2,22,23,24,27)
• InChIKey: JYCRIZOMCDOIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamido]benzamide
• 别名: N-(3-methylbenzyl)-2-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 8.467079
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.7284498
• LogD (pH = 7.4): 2.6959662
• Log P: 2.7288828
• 摩尔折射率: 101.4159 cm^3
• 极化性: 37.299797 Å^3
• 极化表面积: 111.69 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: 4
• Log P: 1.68
• LOG S: -3.3
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6