3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 374608
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)Cn1nncc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1nncc1)Cc1cccc(c1)C
• InChI: InChI=1S/C16H20N6O/c1-13-4-3-5-14(10-13)11-22-16(12-21-8-7-17-20-21)18-15(19-22)6-9-23-2/h3-5,7-8,10H,6,9,11-12H2,1-2H3
• InChIKey: DSYACARVHNZWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-{[3-(2-methoxyethyl)-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 摩尔折射率: 110.7665 cm^3
• 极化性: 32.80862 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1035209
• LogD (pH = 7.4): 2.1036081
• Log P: 2.1036093

Provided by Chembridge

• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.74