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

• ChemBase编号: 418584
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)C(CC)C
• Canonical SMILES: CCC(n1c(n[nH]c1=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C13H17N3O2/c1-3-9(2)16-12(14-15-13(16)18)8-10-4-6-11(17)7-5-10/h4-7,9,17H,3,8H2,1-2H3,(H,15,18)
• InChIKey: UBBIKLLOZICQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4904501
• LogD (pH = 7.4): 2.4867525
• Log P: 2.4904976
• 摩尔折射率: 68.4565 cm^3
• 极化性: 26.173185 Å^3
• 极化表面积: 64.93 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: 2.32
• LOG S: -2.4
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4