4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}butan-1-ol

• ChemBase编号: 771368
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(nnn(c1)CCCCO)c1scc(c1)C#CCO
• Canonical SMILES: OCCCCn1nnc(c1)c1scc(c1)C#CCO
• InChI: InChI=1S/C13H15N3O2S/c17-6-2-1-5-16-9-12(14-15-16)13-8-11(10-19-13)4-3-7-18/h8-10,17-18H,1-2,5-7H2
• InChIKey: DDIBBKZLXZGZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}butan-1-ol
• IUPAC传统名: 4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}butan-1-ol
• 别名: 3-{5-[1-(4-hydroxybutyl)-1H-1,2,3-triazol-4-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.083329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4241679
• LogD (pH = 7.4): 1.4241682
• Log P: 1.4241683
• 摩尔折射率: 83.2226 cm^3
• 极化性: 28.834435 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.07
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 7