3-fluoro-5-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 447449
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C15H17FN6O/c1-3-7-21-9-18-20-12(21)8-17-15(23)13-14(16)22-10(2)5-4-6-11(22)19-13/h4-6,9H,3,7-8H2,1-2H3,(H,17,23)
• InChIKey: QIXFXNKYLFRFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.426333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2722672
• LogD (pH = 7.4): 0.27242908
• Log P: 0.27246782
• 摩尔折射率: 86.14 cm^3
• 极化性: 30.466846 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5