5-[1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

• ChemBase编号: 359606
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)c1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C16H21N5O4/c22-14-8-17-13(7-18-14)16-19-15(11-1-3-23-4-2-11)20-21(16)9-12-10-24-5-6-25-12/h7-8,11-12H,1-6,9-10H2,(H,18,22)
• InChIKey: MIUYWVXONIHUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]pyrazin-2-ol
• 别名: 5-[1-(1,4-dioxan-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 10.797237
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.4563046
• LogD (pH = 7.4): 0.45613804
• Log P: 0.4563074
• 摩尔折射率: 110.009 cm^3
• 极化性: 34.321953 Å^3
• 极化表面积: 104.41 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: 8
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.77
• 极化表面积: 104.41 Å^2
• 可自由旋转的化学键: 4