3-(2-methylpropyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 356394
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1c(n[nH]c1Cc1cc(c(c(c1)OC)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cc1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)6-14-17-15(19-18-14)9-11-7-12(20-3)16(22-5)13(8-11)21-4/h7-8,10H,6,9H2,1-5H3,(H,17,18,19)
• InChIKey: CKKPQQAADVIGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole
• 别名: 3-isobutyl-5-(3,4,5-trimethoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.008792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9521558
• LogD (pH = 7.4): 2.9515345
• Log P: 2.9525774
• 摩尔折射率: 85.8726 cm^3
• 极化性: 32.463345 Å^3
• 极化表面积: 69.26 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.83
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7