2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethan-1-ol

• ChemBase编号: 405795
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1nc(cn1Cc1nc(sc1)C)c1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)c1nnn(c1)Cc1csc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-11-16-13(10-22-11)8-19-9-15(17-18-19)12-3-2-4-14(7-12)21-6-5-20/h2-4,7,9-10,20H,5-6,8H2,1H3
• InChIKey: JKOSLCPVLXUQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazol-4-yl}phenoxy)ethanol
• 别名: 2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7923859
• LogD (pH = 7.4): 1.793323
• Log P: 1.793335
• 摩尔折射率: 94.5776 cm^3
• 极化性: 33.083416 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.21
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6