1-{5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 388025
• 分子式: C14H17Cl2N3O
• 平均质量: 314.21028
• 单一同位素质量: 313.07486754
• SMILES: n1(c(nc(n1)C)Cc1cc(c(cc1)Cl)Cl)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1Cc1ccc(c(c1)Cl)Cl)C)O
• InChI: InChI=1S/C14H17Cl2N3O/c1-3-11(20)8-19-14(17-9(2)18-19)7-10-4-5-12(15)13(16)6-10/h4-6,11,20H,3,7-8H2,1-2H3
• InChIKey: CMMMHIXHAOSREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[(3,4-dichlorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-(3,4-dichlorobenzyl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 50.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.728579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5390823
• LogD (pH = 7.4): 3.5394073
• Log P: 3.5394115
• 摩尔折射率: 92.7672 cm^3
• 极化性: 31.08941 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5