1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 593521
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-3-13-11-22-24-19(13)15-6-8-26(9-7-15)21(27)16-10-17(14-4-5-14)23-20-18(16)12(2)25-28-20/h10-11,14-15H,3-9H2,1-2H3,(H,22,24)
• InChIKey: VEFJIBQIQVSJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 6-cyclopropyl-4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.222259
• LogD (pH = 7.4): 2.2223966
• Log P: 2.2223983
• 摩尔折射率: 107.1471 cm^3
• 极化性: 40.093307 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: 1.86
• LOG S: -3.55
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4