1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole

• ChemBase编号: 526458
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c1(c2nnn(c2)Cc2nc3n(c2)cc(cc3)C)nc(n2c1cccc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H17N7/c1-13-6-7-18-21-15(10-24(18)9-13)11-25-12-16(22-23-25)19-17-5-3-4-8-26(17)14(2)20-19/h3-10,12H,11H2,1-2H3
• InChIKey: BZJFJJPKBCIERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole
• IUPAC传统名: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazole
• 别名: 6-methyl-2-{[4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-1,2,3-triazol-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24663536
• LogD (pH = 7.4): 1.9847958
• Log P: 2.1060507
• 摩尔折射率: 111.44 cm^3
• 极化性: 38.70799 Å^3
• 极化表面积: 65.31 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: 1.87
• LOG S: -3.3
• 极化表面积: 65.31 Å^2
• 可自由旋转的化学键: 3