4-(3-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 665101
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1cc(C(=O)C)ccc1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H15N3O3/c1-11(21)13-3-2-4-14(10-13)20-16(18-19-17(20)23)9-12-5-7-15(22)8-6-12/h2-8,10,22H,9H2,1H3,(H,19,23)
• InChIKey: AXFOQLPKKJVSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-acetylphenyl)-5-[(4-hydroxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3-acetylphenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.258239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.410125
• LogD (pH = 7.4): 2.4044125
• Log P: 2.4101982
• 摩尔折射率: 84.9455 cm^3
• 极化性: 32.121223 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.7
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4