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

• ChemBase编号: 365619
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(nc(c(c1C)Cc1nc(n[nH]1)Cc1ccccc1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cc1[nH]nc(n1)Cc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-15-19(16(2)26(25-15)18-11-7-4-8-12-18)14-21-22-20(23-24-21)13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: NGFPLWXFRMQGCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.320061
• LogD (pH = 7.4): 4.315021
• Log P: 4.321363
• 摩尔折射率: 105.5313 cm^3
• 极化性: 39.586967 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5