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

• ChemBase编号: 613812
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)C(c1ccccc1)O
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C(c1ccccc1)O)C
• InChI: InChI=1S/C14H15N5O/c1-10-8-12(18(2)17-10)19-9-15-16-14(19)13(20)11-6-4-3-5-7-11/h3-9,13,20H,1-2H3
• InChIKey: UKHBRLNLDUCZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.620847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65846187
• LogD (pH = 7.4): 0.66661835
• Log P: 0.666726
• 摩尔折射率: 97.4716 cm^3
• 极化性: 28.236607 Å^3
• 极化表面积: 68.76 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: 1
• Log P: 1.15
• LOG S: -2.15
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 3