3-(4-methyl-1H-imidazol-5-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 722055
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n(c(=O)[nH]n1)CCc1ccccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-10-12(16-9-15-10)13-17-18-14(20)19(13)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)(H,18,20)
• InChIKey: SAPZMNQMFQDZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-imidazol-5-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(4-methyl-1H-imidazol-5-yl)-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.736266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4592098
• LogD (pH = 7.4): 1.4621214
• Log P: 1.4640276
• 摩尔折射率: 75.5242 cm^3
• 极化性: 28.210281 Å^3
• 极化表面积: 73.38 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: 1.99
• LOG S: -2.86
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4