3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 471256
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: n1c([nH]nc1C)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1[nH]nc(n1)C
• InChI: InChI=1S/C12H13N3O/c1-7-5-10-6-9(3-4-11(10)16-7)12-13-8(2)14-15-12/h3-4,6-7H,5H2,1-2H3,(H,13,14,15)
• InChIKey: HDEKETPBMDFVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazole
• 别名: 3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.049536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4469616
• LogD (pH = 7.4): 2.4378562
• Log P: 2.4472098
• 摩尔折射率: 72.8371 cm^3
• 极化性: 23.670052 Å^3
• 极化表面积: 50.8 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: 2.77
• LOG S: -3.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1