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

• ChemBase编号: 318011
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: c1(n(c(=O)[nH]n1)c1c2c(ccc1)cccc2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1c1cccc2c1cccc2
• InChI: InChI=1S/C16H13N5O/c1-10-14(18-9-17-10)15-19-20-16(22)21(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3,(H,17,18)(H,20,22)
• InChIKey: ZABPSQOTYJJJBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.189995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0951989
• LogD (pH = 7.4): 2.0918362
• Log P: 2.0983286
• 摩尔折射率: 82.3844 cm^3
• 极化性: 32.00329 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.72
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 2