6-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 539153
• 分子式: C14H14ClN5O2
• 平均质量: 319.74626
• 单一同位素质量: 319.08360239
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C14H14ClN5O2/c1-22-8-11-4-10(18-19-11)5-16-14(21)12-7-20-6-9(15)2-3-13(20)17-12/h2-4,6-7H,5,8H2,1H3,(H,16,21)(H,18,19)
• InChIKey: ZXQSMENORZXGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72533846
• LogD (pH = 7.4): 0.72959507
• Log P: 0.72966766
• 摩尔折射率: 83.5667 cm^3
• 极化性: 30.709616 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 0.97
• LOG S: -2.36
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5