1-(1,4-dioxan-2-ylmethyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 861241
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)Cn1c(ncc1)C
• Canonical SMILES: Cc1nccn1Cc1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-13-18-4-5-21(13)11-16-19-17(14-2-6-23-7-3-14)20-22(16)10-15-12-24-8-9-25-15/h4-5,14-15H,2-3,6-12H2,1H3
• InChIKey: XAAHHNFILJQKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-[(2-methylimidazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77374595
• LogD (pH = 7.4): 0.09017397
• Log P: 0.31835178
• 摩尔折射率: 103.5306 cm^3
• 极化性: 35.13361 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.44
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5