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

• ChemBase编号: 589973
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(COC(C)C)n[nH]c1=O
• InChI: InChI=1S/C13H17N3O3/c1-9(2)19-8-12-14-15-13(17)16(12)10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,17)
• InChIKey: AGTBAEHBBSMYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.796305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7631633
• LogD (pH = 7.4): 1.747579
• Log P: 1.7633662
• 摩尔折射率: 69.9239 cm^3
• 极化性: 26.945068 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.88
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5