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

• ChemBase编号: 783595
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: n12c(c(nc1cccc2)C)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1nc2n(c1Cc1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C14H15N5/c1-9-11(19-7-3-2-4-13(19)15-9)8-12-16-14(18-17-12)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,16,17,18)
• InChIKey: OHGJYLYERONCJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.367976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1140345
• LogD (pH = 7.4): 1.8867183
• Log P: 1.9235313
• 摩尔折射率: 74.4531 cm^3
• 极化性: 27.048307 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.87
• LOG S: -1.79
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3