4-[(3-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 556367
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-12-4-2-5-14(8-12)11-20-15(18-19-16(20)21)9-13-6-3-7-17-10-13/h2-8,10H,9,11H2,1H3,(H,19,21)
• InChIKey: HIUGVBPXEWIZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methylbenzyl)-5-(pyridin-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.112199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5020843
• LogD (pH = 7.4): 2.5173914
• Log P: 2.5183794
• 摩尔折射率: 80.2811 cm^3
• 极化性: 30.490425 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 2.39
• LOG S: -1.99
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4