N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 751053
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12n(nc(n1)C)cccc2NC(=O)CC1NCCOC1
• Canonical SMILES: Cc1nc2n(n1)cccc2NC(=O)CC1COCCN1
• InChI: InChI=1S/C13H17N5O2/c1-9-15-13-11(3-2-5-18(13)17-9)16-12(19)7-10-8-20-6-4-14-10/h2-3,5,10,14H,4,6-8H2,1H3,(H,16,19)
• InChIKey: JBPVQUKKZLHOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(morpholin-3-yl)acetamide
• 别名: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.565394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7357931
• LogD (pH = 7.4): -0.0069802445
• Log P: 0.56521344
• 摩尔折射率: 85.8175 cm^3
• 极化性: 27.937033 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.41
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3