5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 408183
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c2nc(n[nH]2)CC(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5/c1-5-6-18-10(4)11(8-14-18)13-15-12(16-17-13)7-9(2)3/h8-9H,5-7H2,1-4H3,(H,15,16,17)
• InChIKey: RBEPSXGBXDQARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-methyl-1-propylpyrazol-4-yl)-5-(2-methylpropyl)-2H-1,2,4-triazole
• 别名: 3-isobutyl-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.527663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.916249
• LogD (pH = 7.4): 2.6874304
• Log P: 2.920297
• 摩尔折射率: 95.7477 cm^3
• 极化性: 27.829721 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: 2.89
• LOG S: -3.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5