3-fluoro-5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 816546
• 分子式: C13H14FN7OS
• 平均质量: 335.3599632
• 单一同位素质量: 335.09645732
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H14FN7OS/c1-8-4-3-5-9-16-10(11(14)21(8)9)12(22)15-6-7-23-13-17-18-19-20(13)2/h3-5H,6-7H2,1-2H3,(H,15,22)
• InChIKey: BBDNLZQDRDRCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.582362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6846298
• LogD (pH = 7.4): 0.6846857
• Log P: 0.684712
• 摩尔折射率: 98.8611 cm^3
• 极化性: 30.90949 Å^3
• 极化表面积: 90.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 90.0 Å^2