N-[1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 419585
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(oc2C)c2sccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H25N5O2S/c1-14-17(23-21(28-14)18-3-2-12-29-18)13-25-10-7-16(8-11-25)26-19(6-9-22-26)24-20(27)15-4-5-15/h2-3,6,9,12,15-16H,4-5,7-8,10-11,13H2,1H3,(H,24,27)
• InChIKey: QOBFIJSXFNBVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4182221
• LogD (pH = 7.4): 1.9978776
• Log P: 2.2840257
• 摩尔折射率: 133.869 cm^3
• 极化性: 43.047417 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.7
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6