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

• ChemBase编号: 579501
• 分子式: C19H14N4OS2
• 平均质量: 378.47066
• 单一同位素质量: 378.06090309
• SMILES: c1(n(c2cc(c3nnc(s3)C)ccc2)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H14N4OS2/c1-13-21-22-19(25-13)14-4-2-5-15(12-14)23-10-9-20-18(23)17-8-7-16(26-17)6-3-11-24/h2,4-5,7-10,12,24H,11H2,1H3
• InChIKey: IMCWULRELDFGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1443703
• LogD (pH = 7.4): 3.297695
• Log P: 3.3001432
• 摩尔折射率: 133.1033 cm^3
• 极化性: 40.33724 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.77
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5