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

• ChemBase编号: 692234
• 分子式: C13H16ClN3O3
• 平均质量: 297.73744
• 单一同位素质量: 297.08801907
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1COC(C)C
• Canonical SMILES: COc1ccc(cc1n1c(COC(C)C)n[nH]c1=O)Cl
• InChI: InChI=1S/C13H16ClN3O3/c1-8(2)20-7-12-15-16-13(18)17(12)10-6-9(14)4-5-11(10)19-3/h4-6,8H,7H2,1-3H3,(H,16,18)
• InChIKey: DAPFMSHRIPMXAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.788681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3672044
• LogD (pH = 7.4): 2.35135
• Log P: 2.367411
• 摩尔折射率: 74.7287 cm^3
• 极化性: 28.863914 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: 2.92
• LOG S: -3.86
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5