N,3,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 864939
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(onc2C)nc(cc1C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C21H21N5O2/c1-12-10-16(19-13(2)25-28-20(19)22-12)21(27)26(4)14(3)17-11-18(24-23-17)15-8-6-5-7-9-15/h5-11,14H,1-4H3,(H,23,24)
• InChIKey: UIVVOHCWIOJFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N,3,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.313266
• LogD (pH = 7.4): 2.3132749
• Log P: 2.313311
• 摩尔折射率: 106.9636 cm^3
• 极化性: 41.502728 Å^3
• 极化表面积: 87.91 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: 1.76
• LOG S: -3.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4