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

• ChemBase编号: 654196
• 分子式: C13H12FN5
• 平均质量: 257.2662832
• 单一同位素质量: 257.10767363
• SMILES: c1(n(ncn1)c1cc(F)ccc1)Cn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)Cc1ncnn1c1cccc(c1)F
• InChI: InChI=1S/C13H12FN5/c1-10-6-16-18(7-10)8-13-15-9-17-19(13)12-4-2-3-11(14)5-12/h2-7,9H,8H2,1H3
• InChIKey: QWNLRELGDAJBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-fluorophenyl)-5-[(4-methylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(3-fluorophenyl)-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 2.2539911
• LogD (pH = 7.4): 2.2541654
• Log P: 2.2541676
• 摩尔折射率: 81.6944 cm^3
• 极化性: 26.119522 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.94
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3