1-[1-({3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase编号: 766803
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(n(n1)CCO)Cn1nc(c(c1C)C(=O)C)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1Cn1nc(c(c1C)C(=O)C)C)C(c1ccccc1)O
• InChI: InChI=1S/C19H23N5O3/c1-12-17(14(3)26)13(2)24(21-12)11-16-20-19(22-23(16)9-10-25)18(27)15-7-5-4-6-8-15/h4-8,18,25,27H,9-11H2,1-3H3
• InChIKey: XXEPLMFAZJWANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-({5-[hydroxy(phenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}methyl)-3,5-dimethylpyrazol-4-yl]ethanone
• 别名: 1-[1-({1-(2-hydroxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.386616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.65438265
• LogD (pH = 7.4): 0.6549217
• Log P: 0.6549331
• 摩尔折射率: 124.0993 cm^3
• 极化性: 37.989872 Å^3
• 极化表面积: 106.06 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.79
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 7