5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 835657
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nnn(c1)Cc1c(c(ncc1CO)C)O)c1c(ccs1)C
• Canonical SMILES: OCc1cnc(c(c1Cn1nnc(c1)c1sccc1C)O)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-3-4-22-15(9)13-7-19(18-17-13)6-12-11(8-20)5-16-10(2)14(12)21/h3-5,7,20-21H,6,8H2,1-2H3
• InChIKey: UKPWHSYVBMHQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 9.015245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2699404
• LogD (pH = 7.4): 1.8796073
• Log P: 1.9111309
• 摩尔折射率: 95.8577 cm^3
• 极化性: 32.93051 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4