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

• ChemBase编号: 773464
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N4O3/c1-20(2,3)19(25)22-18-7-10-21-24(18)15-8-11-23(12-9-15)13-16-5-6-17(27-16)14-26-4/h5-7,10,15H,8-9,11-14H2,1-4H3,(H,22,25)
• InChIKey: VTKCLKLDYCQKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3037758
• LogD (pH = 7.4): 1.4568871
• Log P: 2.1349475
• 摩尔折射率: 116.6793 cm^3
• 极化性: 40.15005 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.38
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6