N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 325382
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-19-8-9-20(28-19)16-25-14-11-18(12-15-25)26-21(10-13-23-26)24-22(27)17-6-4-3-5-7-17/h3-10,13,18H,2,11-12,14-16H2,1H3,(H,24,27)
• InChIKey: CKSBEIOUHYBMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.146092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48120975
• LogD (pH = 7.4): 2.2553806
• Log P: 3.1158912
• 摩尔折射率: 121.8765 cm^3
• 极化性: 41.574234 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.44
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5