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

• ChemBase编号: 578502
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-5-16-6-7-17(26-16)14-23-12-9-15(10-13-23)24-18(8-11-21-24)22-19(25)20(2,3)4/h6-8,11,15H,5,9-10,12-14H2,1-4H3,(H,22,25)
• InChIKey: KWZBOKAMSVUFMW-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42580757
• LogD (pH = 7.4): 2.1999815
• Log P: 3.0612533
• 摩尔折射率: 114.9084 cm^3
• 极化性: 39.373676 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: 2.97
• LOG S: -5.1
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5