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

• ChemBase编号: 758273
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(nc(nn1CC1OCCOC1)C1CCOCC1)c1n[nH]cc1
• Canonical SMILES: C1COC(CO1)Cn1nc(nc1c1n[nH]cc1)C1CCOCC1
• InChI: InChI=1S/C15H21N5O3/c1-4-16-18-13(1)15-17-14(11-2-5-21-6-3-11)19-20(15)9-12-10-22-7-8-23-12/h1,4,11-12H,2-3,5-10H2,(H,16,18)
• InChIKey: ZYEKGGSEECZVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88404554
• LogD (pH = 7.4): 0.884055
• Log P: 0.8840571
• 摩尔折射率: 105.7158 cm^3
• 极化性: 32.278816 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 4