2-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}morpholin-3-yl)-N-phenylacetamide

• ChemBase编号: 656198
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C(CC(=O)Nc3ccccc3)COCC1)c2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cnc2c(c1)nnn2C)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c1-24-18-16(22-23-24)9-13(11-20-18)19(27)25-7-8-28-12-15(25)10-17(26)21-14-5-3-2-4-6-14/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,21,26)
• InChIKey: NLPIOZFQJKLYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86330414
• LogD (pH = 7.4): 0.8633048
• Log P: 0.86330485
• 摩尔折射率: 113.7476 cm^3
• 极化性: 38.661327 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.91
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4