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

• ChemBase编号: 428375
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc(cc1)F)C)n1cccn1
• InChI: InChI=1S/C15H16FN5/c1-3-14(20-10-4-9-17-20)15-18-11(2)19-21(15)13-7-5-12(16)6-8-13/h4-10,14H,3H2,1-2H3
• InChIKey: HQVJTPXLZLPZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-methyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-methyl-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-methyl-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): 3.2362077
• LogD (pH = 7.4): 3.2363594
• Log P: 3.2363613
• 摩尔折射率: 90.2955 cm^3
• 极化性: 29.787647 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.85
• LOG S: -3.71
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4