1-[(2-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 331142
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H17FN6O/c1-13-6-7-25-11-15(22-18(25)8-13)9-21-19(27)17-12-26(24-23-17)10-14-4-2-3-5-16(14)20/h2-8,11-12H,9-10H2,1H3,(H,21,27)
• InChIKey: PWWSUTJDIZDALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.549075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8983814
• LogD (pH = 7.4): 2.4381652
• Log P: 2.4532418
• 摩尔折射率: 110.7605 cm^3
• 极化性: 36.318245 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.44
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5