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

• ChemBase编号: 692589
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)C
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-3-15-4-5-16(23-15)12-20-10-7-14(8-11-20)21-17(6-9-18-21)19-13(2)22/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: VVBYDMWWHXIIJJ-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)acetamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.373951
• LogD (pH = 7.4): 0.4002243
• Log P: 1.2617168
• 摩尔折射率: 101.206 cm^3
• 极化性: 33.85722 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.12
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4