3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 546153
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(Oc3cnc(cc3)C)nccc1)c2
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H17N7O2/c1-12-5-6-15(11-21-12)28-19-13(4-3-7-20-19)9-23-18(27)14-8-16-17(22-10-14)26(2)25-24-16/h3-8,10-11H,9H2,1-2H3,(H,23,27)
• InChIKey: OLAXBBDADKFLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 摩尔折射率: 112.4895 cm^3
• 极化性: 38.567566 Å^3
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.994763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0273218
• LogD (pH = 7.4): 1.1622572
• Log P: 1.1643074

Provided by Chembridge

• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.66