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

• ChemBase编号: 580241
• 分子式: C19H14N4OS
• 平均质量: 346.40566
• 单一同位素质量: 346.08883209
• SMILES: c1(n(c2cc(c3[nH]ncc3)ccc2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H14N4OS/c24-10-2-3-14-11-18(25-13-14)19-20-8-9-23(19)16-5-1-4-15(12-16)17-6-7-21-22-17/h1,4-9,11-13,24H,10H2,(H,21,22)
• InChIKey: HAGMBMIAOHJPDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.966499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9716885
• LogD (pH = 7.4): 3.113989
• Log P: 3.1162333
• 摩尔折射率: 117.1468 cm^3
• 极化性: 39.150543 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.09
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5