[5-(1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol

• ChemBase编号: 639879
• 分子式: C15H12N6O2S
• 平均质量: 340.35978
• 单一同位素质量: 340.07424465
• SMILES: c1(nnn(c1)Cc1nc(sc1)c1ncccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H12N6O2S/c22-8-11-2-3-13(23-11)12-7-21(20-19-12)6-10-9-24-15(18-10)14-16-4-1-5-17-14/h1-5,7,9,22H,6,8H2
• InChIKey: OAAHEPBCJMMVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3-triazol-4-yl)furan-2-yl]methanol
• 别名: (5-{1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.679198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3154048
• LogD (pH = 7.4): 1.3154049
• Log P: 1.3154051
• 摩尔折射率: 118.5065 cm^3
• 极化性: 33.56842 Å^3
• 极化表面积: 102.75 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5