3-(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 323869
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(nnn(c1)CCn1nccc1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nnn(c1)CCn1cccn1
• InChI: InChI=1S/C14H13N5OS/c20-10-1-3-12-4-5-14(21-12)13-11-19(17-16-13)9-8-18-7-2-6-15-18/h2,4-7,11,20H,8-10H2
• InChIKey: NBSSLUBLEBTDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8988361
• LogD (pH = 7.4): 1.8989666
• Log P: 1.8989683
• 摩尔折射率: 100.1968 cm^3
• 极化性: 30.863071 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.72
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6