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

• ChemBase编号: 576589
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H17N5/c1-3-6-17-7-10(8(2)16-17)12-13-11(14-15-12)9-4-5-9/h7,9H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: AISSFNLNQASQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.718503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3020554
• LogD (pH = 7.4): 2.282767
• Log P: 2.302557
• 摩尔折射率: 88.8122 cm^3
• 极化性: 25.260443 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4