(3-chlorophenyl)[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 585194
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: COc1ccccc1n1nc(nc1C(c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C17H16ClN3O2/c1-11-19-17(16(22)12-6-5-7-13(18)10-12)21(20-11)14-8-3-4-9-15(14)23-2/h3-10,16,22H,1-2H3
• InChIKey: XZLFZHHSLCBHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chlorophenyl)[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (3-chlorophenyl)[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (3-chlorophenyl)[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.582971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5109375
• LogD (pH = 7.4): 3.51094
• Log P: 3.510943
• 摩尔折射率: 89.987 cm^3
• 极化性: 34.716286 Å^3
• 极化表面积: 60.17 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: 3.05
• LOG S: -4.21
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4