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

• ChemBase编号: 532599
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H28N4O3/c1-16-14-19(30-17(16)2)15-26-12-9-18(10-13-26)27-22(8-11-24-27)25-23(28)20-6-4-5-7-21(20)29-3/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3,(H,25,28)
• InChIKey: WWDSKAIVIGHIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19609351
• LogD (pH = 7.4): 1.9652508
• Log P: 2.949119
• 摩尔折射率: 128.8569 cm^3
• 极化性: 44.02177 Å^3
• 极化表面积: 72.53 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: 3.17
• LOG S: -5.54
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5