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

• ChemBase编号: 653416
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O/c1-11-15(12(2)19-18-11)8-9-16-20-17-10-21(16)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,18,19)
• InChIKey: WKZXGEFSZZBJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6511914
• LogD (pH = 7.4): 1.6553231
• Log P: 1.6553761
• 摩尔折射率: 97.878 cm^3
• 极化性: 32.499626 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.68
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5