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

• ChemBase编号: 369370
• 分子式: C14H19FN4O
• 平均质量: 278.3252632
• 单一同位素质量: 278.15428947
• SMILES: c1(nc(nn1CCO)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: OCCn1nc(nc1C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C14H19FN4O/c1-10-16-14(19(17-10)7-8-20)13(18(2)3)11-5-4-6-12(15)9-11/h4-6,9,13,20H,7-8H2,1-3H3
• InChIKey: MAUMVUHNETXOFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0528011
• LogD (pH = 7.4): 1.6237429
• Log P: 1.6391013
• 摩尔折射率: 87.4962 cm^3
• 极化性: 28.558893 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5