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

• ChemBase编号: 827305
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1C(OC(C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)21-11(4)14-16-17-15(19)18(14)13-7-6-12(20-5)8-10(13)3/h6-9,11H,1-5H3,(H,17,19)
• InChIKey: XHKPOTIEKFQDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.845324
• LogD (pH = 7.4): 2.8278666
• Log P: 2.845552
• 摩尔折射率: 79.459 cm^3
• 极化性: 30.539717 Å^3
• 极化表面积: 63.16 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: 1
• Log P: 2.87
• LOG S: -3.78
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5