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

• ChemBase编号: 342951
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)Cc1nc[nH]c1
• Canonical SMILES: C1COC(CO1)Cn1nc(nc1Cc1c[nH]cn1)C1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-3-22-4-2-12(1)16-19-15(7-13-8-17-11-18-13)21(20-16)9-14-10-23-5-6-24-14/h8,11-12,14H,1-7,9-10H2,(H,17,18)
• InChIKey: PAJVWSHFYCJYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49759975
• LogD (pH = 7.4): 0.3045751
• Log P: 0.35390544
• 摩尔折射率: 99.0442 cm^3
• 极化性: 33.380093 Å^3
• 极化表面积: 87.08 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: 1
• Log P: -1.09
• LOG S: -2.01
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5