3-{[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 598555
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1nnc(c2oc(cc2)CC)c1
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)Cc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H19N5O/c1-4-13-6-8-18(24-13)16-11-23(21-19-16)10-15-14-9-12(2)5-7-17(14)22(3)20-15/h5-9,11H,4,10H2,1-3H3
• InChIKey: LRTVOFNWGKSJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-{[4-(5-ethylfuran-2-yl)-1,2,3-triazol-1-yl]methyl}-1,5-dimethylindazole
• 别名: 3-{[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6017094
• LogD (pH = 7.4): 3.6017401
• Log P: 3.6017404
• 摩尔折射率: 114.5099 cm^3
• 极化性: 36.90251 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.63
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4