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

• ChemBase编号: 400376
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(n(Cc2cn(nc2)CC)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1Cc1cnn(c1)CC
• InChI: InChI=1S/C16H16N4OS/c1-2-20-11-14(9-18-20)10-19-6-5-17-16(19)15-8-13(12-22-15)4-3-7-21/h5-6,8-9,11-12,21H,2,7,10H2,1H3
• InChIKey: GOOLMCRAFMCLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0885725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8551136
• LogD (pH = 7.4): 2.0916817
• Log P: 2.0960054
• 摩尔折射率: 106.6134 cm^3
• 极化性: 32.87999 Å^3
• 极化表面积: 55.87 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.56
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6