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

• ChemBase编号: 606754
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]nc1C(OC(C)C)C
• InChI: InChI=1S/C14H19N3O3/c1-9(2)20-10(3)13-15-16-14(18)17(13)11-6-5-7-12(8-11)19-4/h5-10H,1-4H3,(H,16,18)
• InChIKey: IRFMGKVERLFQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3319025
• LogD (pH = 7.4): 2.3144383
• Log P: 2.3321304
• 摩尔折射率: 74.4178 cm^3
• 极化性: 28.77966 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: 2.37
• LOG S: -3.25
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5