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

• ChemBase编号: 507810
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2n(ncn2)Cc2cc(OC)ccc2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1ncnn1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C18H23N5O2/c1-4-25-9-8-22-17(10-14(2)21-22)18-19-13-20-23(18)12-15-6-5-7-16(11-15)24-3/h5-7,10-11,13H,4,8-9,12H2,1-3H3
• InChIKey: AJXADYSKFOELLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-methoxybenzyl)-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): 2.0949957
• LogD (pH = 7.4): 2.0952194
• Log P: 2.0952222
• 摩尔折射率: 129.4774 cm^3
• 极化性: 36.944824 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: 2.02
• LOG S: -3.42
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 8