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

• ChemBase编号: 711067
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1nnc(c1)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1nnc(c1)C1COCC1)nn2C
• InChI: InChI=1S/C16H19N5O/c1-11-3-4-16-13(7-11)15(18-20(16)2)9-21-8-14(17-19-21)12-5-6-22-10-12/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: ZXGAVIUHZWBLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.050015
• LogD (pH = 7.4): 2.0500486
• Log P: 2.050049
• 摩尔折射率: 106.2683 cm^3
• 极化性: 32.69562 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.45
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3