{5-[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol

• ChemBase编号: 398457
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1oc(cc1)CO)c1c(OC)cccc1
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1c1ccccc1OC)Cn1ncnc1
• InChI: InChI=1S/C17H16N6O3/c1-25-14-5-3-2-4-13(14)23-17(15-7-6-12(9-24)26-15)20-16(21-23)8-22-11-18-10-19-22/h2-7,10-11,24H,8-9H2,1H3
• InChIKey: SLOIAPAOCMSPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1332363
• LogD (pH = 7.4): 1.1334463
• Log P: 1.1334493
• 摩尔折射率: 116.4437 cm^3
• 极化性: 35.95769 Å^3
• 极化表面积: 104.02 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: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 6