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

• ChemBase编号: 695897
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(Oc3c(C)cccc3)nccc1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H18N6O2/c1-13-6-3-4-8-17(13)28-20-14(7-5-9-21-20)11-23-19(27)15-10-16-18(22-12-15)26(2)25-24-16/h3-10,12H,11H2,1-2H3,(H,23,27)
• InChIKey: NUUMVHKZDLAFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7639651
• LogD (pH = 7.4): 2.76403
• Log P: 2.764031
• 摩尔折射率: 115.0961 cm^3
• 极化性: 39.44908 Å^3
• 极化表面积: 94.82 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: 1.91
• LOG S: -3.56
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5