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

• ChemBase编号: 593051
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(nnn(c1)Cc1nn(c2c1cc(cc2)C)C)c1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1nnc(c1)c1nccn1C)nn2C
• InChI: InChI=1S/C16H17N7/c1-11-4-5-15-12(8-11)13(19-22(15)3)9-23-10-14(18-20-23)16-17-6-7-21(16)2/h4-8,10H,9H2,1-3H3
• InChIKey: ODSZCUHOHTXOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}indazole
• 别名: 1,5-dimethyl-3-{[4-(1-methyl-1H-imidazol-2-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): 2.2333875
• LogD (pH = 7.4): 2.3012092
• Log P: 2.302161
• 摩尔折射率: 120.2622 cm^3
• 极化性: 34.30846 Å^3
• 极化表面积: 66.35 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: 0.84
• LOG S: -2.16
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3