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

• ChemBase编号: 700677
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(C(=O)N3CC(c4c(cn[nH]4)CC)CCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-3-13-10-22-24-19(13)15-5-4-8-26(11-15)21(27)16-9-17(14-6-7-14)23-20-18(16)12(2)25-28-20/h9-10,14-15H,3-8,11H2,1-2H3,(H,22,24)
• InChIKey: KZOHRLQQTWRQBD-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}-3-(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}-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 6-cyclopropyl-4-{[3-(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: 15.256258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2638168
• LogD (pH = 7.4): 2.2639534
• Log P: 2.263955
• 摩尔折射率: 107.0483 cm^3
• 极化性: 40.09319 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: 1.88
• LOG S: -3.56
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4