1-tert-butyl-3-(3-methoxyphenoxymethyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 681004
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc(n1)COc1cc(OC)ccc1)CCn1nccc1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)CCn1cccn1)C(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)24-18(9-12-23-11-6-10-20-23)21-17(22-24)14-26-16-8-5-7-15(13-16)25-4/h5-8,10-11,13H,9,12,14H2,1-4H3
• InChIKey: YMZUXQIDUOPZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(3-methoxyphenoxymethyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(3-methoxyphenoxymethyl)-5-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-[(3-methoxyphenoxy)methyl]-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.817976
• LogD (pH = 7.4): 2.8181622
• Log P: 2.8181646
• 摩尔折射率: 122.5332 cm^3
• 极化性: 38.10012 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 8