3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol

• ChemBase编号: 144347
• 分子式: C8H10N4O
• 平均质量: 178.1912
• 单一同位素质量: 178.08546096
• SMILES: c1c(cn2c(n1)ncn2)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1)ncn2
• InChI: InChI=1S/C8H10N4O/c13-3-1-2-7-4-9-8-10-6-11-12(8)5-7/h4-6,13H,1-3H2
• InChIKey: IQKLNRWUTAAYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• IUPAC传统名: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• 别名: 3-[1,2,4]Triazolo[1,5-a]pyrimidin-6-ylpropan-1-ol; 3-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylpropan-1-ol

登记号

• CAS号: 85599-32-2
• MDL号: MFCD08059792
• PubChem SID: 162238562
• PubChem CID: 15578993

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.963242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17843087
• LogD (pH = 7.4): 0.17843267
• Log P: 0.17843269
• 摩尔折射率: 59.7768 cm^3
• 极化性: 17.622671 Å^3
• 极化表面积: 63.31 Å^2

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H10N4O

详细说明

Sigma Aldrich - CBR01087

Analysis Note
may contain trace amounts of sodium acetate
Other Notes
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