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

• ChemBase编号: 858315
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(c(c1C)Cc1nc(nn1CCO)C)C)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C17H21N5O/c1-12-16(11-17-18-14(3)20-21(17)9-10-23)13(2)22(19-12)15-7-5-4-6-8-15/h4-8,23H,9-11H2,1-3H3
• InChIKey: KUHZTIZRKQXSHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8576518
• LogD (pH = 7.4): 1.8588717
• Log P: 1.8588873
• 摩尔折射率: 102.3177 cm^3
• 极化性: 34.192013 Å^3
• 极化表面积: 68.76 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: 1.61
• LOG S: -2.85
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5