5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 541873
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c2nc(n[nH]2)CC(C)C)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1[nH]nc(n1)CC(C)C)C(C)C
• InChI: InChI=1S/C14H23N5/c1-6-19-12(8-11(18-19)10(4)5)14-15-13(16-17-14)7-9(2)3/h8-10H,6-7H2,1-5H3,(H,15,16,17)
• InChIKey: WPVZDRYSNWUWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-ethyl-5-isopropylpyrazol-3-yl)-5-(2-methylpropyl)-2H-1,2,4-triazole
• 别名: 5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.3786235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5268407
• LogD (pH = 7.4): 3.2333393
• Log P: 3.5325496
• 摩尔折射率: 99.7444 cm^3
• 极化性: 29.664026 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: 3.79
• LOG S: -4.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5