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

• ChemBase编号: 840528
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: n1(c(=O)[nH]nc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(C)n[nH]c1=O
• InChI: InChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-5-3-4-6-9(8)15-2/h3-6H,1-2H3,(H,12,14)
• InChIKey: VXUPMOIMIODZRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1640759
• LogD (pH = 7.4): 1.1618115
• Log P: 1.1641048
• 摩尔折射率: 54.3031 cm^3
• 极化性: 20.724531 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.16
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2