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

• ChemBase编号: 500447
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(=O)[nH]nc1CCCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1Cc1cccc(c1)OC
• InChI: InChI=1S/C13H17N3O3/c1-19-11-5-2-4-10(8-11)9-16-12(6-3-7-17)14-15-13(16)18/h2,4-5,8,17H,3,6-7,9H2,1H3,(H,15,18)
• InChIKey: UEDYIGVCCIJTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93904144
• LogD (pH = 7.4): 0.93873197
• Log P: 0.93904537
• 摩尔折射率: 70.2947 cm^3
• 极化性: 26.889462 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.81
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6