1,5-dimethyl-3-{[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1H-indazole

• ChemBase编号: 502866
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(ncc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1Cc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H19N5/c1-13-7-8-18-15(11-13)17(22-23(18)3)12-24-10-9-20-19(24)16-6-4-5-14(2)21-16/h4-11H,12H2,1-3H3
• InChIKey: YZKSAGOTRQKZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{[2-(6-methylpyridin-2-yl)imidazol-1-yl]methyl}indazole
• 别名: 1,5-dimethyl-3-{[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1669104
• LogD (pH = 7.4): 3.1688497
• Log P: 3.1688745
• 摩尔折射率: 115.4364 cm^3
• 极化性: 37.522503 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.93
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3