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

• ChemBase编号: 515254
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H32N4O3/c1-18(23-9-4-19(2)32-23)11-15-28-16-12-21(13-17-28)29-24(10-14-26-29)27-25(30)20-5-7-22(31-3)8-6-20/h4-10,14,18,21H,11-13,15-17H2,1-3H3,(H,27,30)
• InChIKey: CXNWEWDRUAJYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21935731
• LogD (pH = 7.4): 1.8484063
• Log P: 3.3779929
• 摩尔折射率: 137.7973 cm^3
• 极化性: 47.703022 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.18
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7