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

• ChemBase编号: 587771
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: n12c(nc(c1)Cn1nnc(c1)c1c(Cn3nccc3)cccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H19N7/c1-16-7-8-21-23-18(13-26(21)11-16)14-28-15-20(24-25-28)19-6-3-2-5-17(19)12-27-10-4-9-22-27/h2-11,13,15H,12,14H2,1H3
• InChIKey: KXINTYSYACRYSJ-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-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• 别名: 6-methyl-2-({4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-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): 2.5756032
• LogD (pH = 7.4): 3.28426
• Log P: 3.3113089
• 摩尔折射率: 130.6086 cm^3
• 极化性: 41.459553 Å^3
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5