1-(4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 780564
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2n(ccn2)CCn2nnc(c2)C)cc(sc1)C(=O)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1csc(c1)C(=O)C
• InChI: InChI=1S/C14H15N5OS/c1-10-8-19(17-16-10)6-5-18-4-3-15-14(18)12-7-13(11(2)20)21-9-12/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: BPQTUNJCXNVQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]imidazol-2-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.815581
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0603209
• LogD (pH = 7.4): 1.5397385
• Log P: 1.5538262
• 摩尔折射率: 102.2447 cm^3
• 极化性: 30.662058 Å^3
• 极化表面积: 65.6 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: 0
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5