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

• ChemBase编号: 846465
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H16N6O2S/c1-22-11-18-20-17(22)26-16-7-6-15(25-16)14-9-23(21-19-14)8-12-2-4-13(10-24)5-3-12/h2-7,9,11,24H,8,10H2,1H3
• InChIKey: QRIOSILOENAQEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1776528
• LogD (pH = 7.4): 2.1777196
• Log P: 2.1777205
• 摩尔折射率: 111.3804 cm^3
• 极化性: 38.274662 Å^3
• 极化表面积: 94.79 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 94.79 Å^2
• 可自由旋转的化学键: 6