5-methyl-3-(5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole

• ChemBase编号: 483537
• 分子式: C16H14N8O2
• 平均质量: 350.33476
• 单一同位素质量: 350.12397173
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2c(n[nH]c2CC1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C16H14N8O2/c1-9-7-12(22-26-9)13-10-8-23(6-3-11(10)19-20-13)15(25)14-18-16-17-4-2-5-24(16)21-14/h2,4-5,7H,3,6,8H2,1H3,(H,19,20)
• InChIKey: FNVSVYDUFYIXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• IUPAC传统名: 5-methyl-3-(5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• 别名: 2-{[3-(5-methylisoxazol-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.147845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1274239
• LogD (pH = 7.4): 1.1273541
• Log P: 1.1274297
• 摩尔折射率: 104.719 cm^3
• 极化性: 34.34364 Å^3
• 极化表面积: 118.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.87
• 极化表面积: 118.1 Å^2
• 可自由旋转的化学键: 2