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

• ChemBase编号: 790769
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nn1CCc1ccccc1)C1CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1CCc1ccccc1)C1CC1)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-2-17(23-13-6-12-20-23)19-21-18(16-9-10-16)22-24(19)14-11-15-7-4-3-5-8-15/h3-8,12-13,16-17H,2,9-11,14H2,1H3
• InChIKey: UHAJSRKIOJHHBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1529737
• LogD (pH = 7.4): 4.15315
• Log P: 4.1531525
• 摩尔折射率: 117.3876 cm^3
• 极化性: 35.9338 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.92
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7