3-cyclopropyl-5-{imidazo[1,2-a]pyridin-6-yl}-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 679092
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1cn2c(ncc2)cc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc2n(c1)ccn2)C1CC1
• InChI: InChI=1S/C18H15N5/c1-2-4-15(5-3-1)23-18(20-17(21-23)13-6-7-13)14-8-9-16-19-10-11-22(16)12-14/h1-5,8-13H,6-7H2
• InChIKey: DFVUTIXXERBRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8539317
• LogD (pH = 7.4): 3.5400295
• Log P: 3.571561
• 摩尔折射率: 100.5974 cm^3
• 极化性: 34.48988 Å^3
• 极化表面积: 48.01 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: 3.58
• LOG S: -4.45
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3