1-[(2,6-dimethoxyphenyl)methyl]-4-(1-ethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

• ChemBase编号: 486478
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2cn(nc2)CC)nnn(c1)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1Cn1nnc(c1)c1cnn(c1)CC)OC
• InChI: InChI=1S/C16H19N5O2/c1-4-20-9-12(8-17-20)14-11-21(19-18-14)10-13-15(22-2)6-5-7-16(13)23-3/h5-9,11H,4,10H2,1-3H3
• InChIKey: YROSKROTQARIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethoxyphenyl)methyl]-4-(1-ethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-dimethoxyphenyl)methyl]-4-(1-ethylpyrazol-4-yl)-1,2,3-triazole
• 别名: 1-(2,6-dimethoxybenzyl)-4-(1-ethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2470756
• LogD (pH = 7.4): 2.247104
• Log P: 2.2471044
• 摩尔折射率: 109.2736 cm^3
• 极化性: 34.022392 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.8
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6