N-(3-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)methanesulfonamide

• ChemBase编号: 345107
• 分子式: C17H15N3O3S2
• 平均质量: 373.4493
• 单一同位素质量: 373.05548336
• SMILES: c1(n(c2cc(NS(=O)(=O)C)ccc2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1c1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C17H15N3O3S2/c1-25(22,23)19-14-5-2-6-15(11-14)20-8-7-18-17(20)16-10-13(12-24-16)4-3-9-21/h2,5-8,10-12,19,21H,9H2,1H3
• InChIKey: DUWVNEXMHYXZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)methanesulfonamide
• IUPAC传统名: N-(3-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}phenyl)methanesulfonamide
• 别名: N-(3-{2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.870239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4736261
• LogD (pH = 7.4): 1.6144307
• Log P: 1.617962
• 摩尔折射率: 115.1289 cm^3
• 极化性: 38.538616 Å^3
• 极化表面积: 84.22 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: 2
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5