2-{5-[(2-chloro-6-fluorophenyl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 668621
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: n1c(n(nc1COc1ccccc1)CCO)Cc1c(F)cccc1Cl
• Canonical SMILES: OCCn1nc(nc1Cc1c(F)cccc1Cl)COc1ccccc1
• InChI: InChI=1S/C18H17ClFN3O2/c19-15-7-4-8-16(20)14(15)11-18-21-17(22-23(18)9-10-24)12-25-13-5-2-1-3-6-13/h1-8,24H,9-12H2
• InChIKey: JVKPNDZPCVSIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-chloro-6-fluorophenyl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-chloro-6-fluorophenyl)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-chloro-6-fluorobenzyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7065964
• LogD (pH = 7.4): 3.7066295
• Log P: 3.70663
• 摩尔折射率: 105.1981 cm^3
• 极化性: 35.532192 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7