2-(5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 718089
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: c1(c2n(nc(n2)C(C)C)c2ncccc2)c(n2c(n1)cccc2C)F
• Canonical SMILES: CC(c1nn(c(n1)c1nc2n(c1F)c(C)ccc2)c1ccccn1)C
• InChI: InChI=1S/C18H17FN6/c1-11(2)17-22-18(25(23-17)13-8-4-5-10-20-13)15-16(19)24-12(3)7-6-9-14(24)21-15/h4-11H,1-3H3
• InChIKey: UPYRMQTYHDQRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-3-isopropyl-1,2,4-triazol-1-yl)pyridine
• 别名: 3-fluoro-2-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-5-methylimidazo[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): 3.8749883
• LogD (pH = 7.4): 3.8762798
• Log P: 3.8762963
• 摩尔折射率: 105.5048 cm^3
• 极化性: 35.073307 Å^3
• 极化表面积: 60.9 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: 3.55
• LOG S: -4.68
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3