3-fluoro-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 846423
• 分子式: C14H14FN5OS
• 平均质量: 319.3572632
• 单一同位素质量: 319.09030931
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: CC(c1nnsc1CNC(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C14H14FN5OS/c1-8(2)11-9(22-19-18-11)7-16-14(21)12-13(15)20-6-4-3-5-10(20)17-12/h3-6,8H,7H2,1-2H3,(H,16,21)
• InChIKey: XBRKTJDEJNYBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3132105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0716498
• LogD (pH = 7.4): 2.0716767
• Log P: 2.0717247
• 摩尔折射率: 82.198 cm^3
• 极化性: 29.740599 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4