N-(1-methyl-1H-pyrazol-3-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide

• ChemBase编号: 550565
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1nn(cc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22-9-8-16(20-22)19-17(24)12-23-10-7-15-14(11-23)18(21-25-15)13-5-3-2-4-6-13/h2-6,8-9H,7,10-12H2,1H3,(H,19,20,24)
• InChIKey: DTEYQBWYJHQWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2284433
• LogD (pH = 7.4): 1.9534278
• Log P: 1.9780546
• 摩尔折射率: 107.6832 cm^3
• 极化性: 36.546436 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4