2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 852192
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nc(nn1CCO)COc1cc(F)ccc1)Cn1c(c(nc1)C)C
• Canonical SMILES: OCCn1nc(nc1Cn1cnc(c1C)C)COc1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O2/c1-12-13(2)22(11-19-12)9-17-20-16(21-23(17)6-7-24)10-25-15-5-3-4-14(18)8-15/h3-5,8,11,24H,6-7,9-10H2,1-2H3
• InChIKey: WSVCNTWYUCMVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(4,5-dimethylimidazol-1-yl)methyl]-3-(3-fluorophenoxymethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.38265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3355196
• LogD (pH = 7.4): 1.2701678
• Log P: 1.4275984
• 摩尔折射率: 102.763 cm^3
• 极化性: 34.020874 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7