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

• ChemBase编号: 487926
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: n1(nc(cc1C)C)c1cc(c2nc(n[nH]2)C)ccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C14H15N5/c1-9-7-10(2)19(18-9)13-6-4-5-12(8-13)14-15-11(3)16-17-14/h4-8H,1-3H3,(H,15,16,17)
• InChIKey: XNWNILNJPUSKQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.83975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5508556
• LogD (pH = 7.4): 2.5373957
• Log P: 2.5524676
• 摩尔折射率: 86.7484 cm^3
• 极化性: 28.894093 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2