N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 585530
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-19(23-9-8-20(2)31-23)11-15-28-16-12-22(13-17-28)29-24(10-14-26-29)27-25(30)18-21-6-4-3-5-7-21/h3-10,14,19,22H,11-13,15-18H2,1-2H3,(H,27,30)
• InChIKey: RLHJJUJSCCUUDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35669383
• LogD (pH = 7.4): 1.9853656
• Log P: 3.5158296
• 摩尔折射率: 135.3855 cm^3
• 极化性: 47.049248 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.97
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8