{3-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-5-yl}methanol

• ChemBase编号: 666268
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: n1(c2c(c3nc([nH]n3)CO)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: OCc1[nH]nc(n1)c1ccc(cc1n1nc(cc1C)C)Cl
• InChI: InChI=1S/C14H14ClN5O/c1-8-5-9(2)20(19-8)12-6-10(15)3-4-11(12)14-16-13(7-21)17-18-14/h3-6,21H,7H2,1-2H3,(H,16,17,18)
• InChIKey: WBXIHBHEFRAIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-5-yl}methanol
• IUPAC传统名: {5-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenyl]-2H-1,2,4-triazol-3-yl}methanol
• 别名: {3-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-5-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.611059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3125844
• LogD (pH = 7.4): 2.2890172
• Log P: 2.3142068
• 摩尔折射率: 93.3812 cm^3
• 极化性: 31.47217 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.91
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3