4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

• ChemBase编号: 4592
• 分子式: C21H15ClF3N5O2
• 平均质量: 461.8243096
• 单一同位素质量: 461.08663709
• SMILES: c1cnc(cc1Oc1cc2c(cc1)nc([nH]2)Nc1cc(c(cc1)Cl)C(F)(F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
• InChIKey: ZJLSMLDOCGOURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3H-1,3-benzodiazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
• 别名: 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

登记号

• PubChem SID: 160968024; 99443409
• PubChem CID: 11167118

理论计算性质

JChem

• Acid pKa: 11.639771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6668446
• LogD (pH = 7.4): 4.5521736
• Log P: 4.6083546
• 摩尔折射率: 111.3935 cm^3
• 极化性: 42.442932 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.69
• LOG S: -5.12
• 溶解度: 3.48e-03 g/l

详细说明

DrugBank - DB06938

Drug information: experimental