1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 313469
• 分子式: C19H16ClFN6O
• 平均质量: 398.8213432
• 单一同位素质量: 398.10581506
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H16ClFN6O/c1-12-2-5-18-23-15(10-26(18)8-12)7-22-19(28)17-11-27(25-24-17)9-13-3-4-14(21)6-16(13)20/h2-6,8,10-11H,7,9H2,1H3,(H,22,28)
• InChIKey: HAGREGHCTZFVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[(6-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): 2.3193018
• LogD (pH = 7.4): 3.030005
• Log P: 3.0572865
• 摩尔折射率: 115.5653 cm^3
• 极化性: 38.244335 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: 2.88
• LOG S: -5.95
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5