2-[3-(furan-2-yl)-5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 793164
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2nc(nn2CCO)c2occc2)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: OCCn1nc(nc1c1c(C)n(c2c1cc(OC)cc2)C)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-12-17(14-11-13(25-3)6-7-15(14)22(12)2)19-20-18(16-5-4-10-26-16)21-23(19)8-9-24/h4-7,10-11,24H,8-9H2,1-3H3
• InChIKey: MDPUVVVINUDQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(furan-2-yl)-5-(5-methoxy-1,2-dimethylindol-3-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(2-furyl)-5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7587147
• LogD (pH = 7.4): 2.758716
• Log P: 2.758716
• 摩尔折射率: 130.9275 cm^3
• 极化性: 39.14886 Å^3
• 极化表面积: 78.24 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: 1
• Log P: 2.88
• LOG S: -4.23
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 5