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

• ChemBase编号: 441014
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1Cc1c(C)n[nH]c1C)OC
• InChI: InChI=1S/C16H19N5O2/c1-10-13(11(2)19-18-10)8-16-20-17-9-21(16)14-7-12(22-3)5-6-15(14)23-4/h5-7,9H,8H2,1-4H3,(H,18,19)
• InChIKey: QWSYRVFPGXEPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0496581
• LogD (pH = 7.4): 1.0530922
• Log P: 1.0531361
• 摩尔折射率: 99.7402 cm^3
• 极化性: 33.26714 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.42
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5