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

• ChemBase编号: 391933
• 分子式: C12H16F3N5O
• 平均质量: 303.2835496
• 单一同位素质量: 303.13069482
• SMILES: c1(n(nc(n1)CCOC)CC(F)(F)F)Cn1ncc(c1)C
• Canonical SMILES: COCCc1nn(c(n1)Cn1ncc(c1)C)CC(F)(F)F
• InChI: InChI=1S/C12H16F3N5O/c1-9-5-16-19(6-9)7-11-17-10(3-4-21-2)18-20(11)8-12(13,14)15/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: FTPZAERIUZQVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[(4-methylpyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8281481
• LogD (pH = 7.4): 1.8283353
• Log P: 1.8283377
• 摩尔折射率: 93.247 cm^3
• 极化性: 25.42595 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.7
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7