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

• ChemBase编号: 373750
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(nn1CCO)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cn1nc(c(c1C)C(=O)C)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-12-17(14(3)25)13(2)23(20-12)11-16-19-18(21-22(16)9-10-24)15-7-5-4-6-8-15/h4-8,24H,9-11H2,1-3H3
• InChIKey: WYCKQNIIHRDTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-hydroxyethyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(2-hydroxyethyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[1-(2-hydroxyethyl)-3-phenyl-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: 15.051201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3996115
• LogD (pH = 7.4): 1.400162
• Log P: 1.400169
• 摩尔折射率: 128.8259 cm^3
• 极化性: 36.18286 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.45
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6