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

• ChemBase编号: 602419
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1[nH]nc(n1)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C18H23N5/c1-4-23-16(12-15(22-23)13(2)3)18-19-17(20-21-18)11-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: XXLPOPDNGWDGTA-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-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-ethyl-5-isopropylpyrazol-3-yl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.558681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.37793
• LogD (pH = 7.4): 4.1612597
• Log P: 4.3817663
• 摩尔折射率: 115.2908 cm^3
• 极化性: 35.50843 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6