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

• ChemBase编号: 551749
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-18(22-9-8-19(2)30-22)11-15-27-16-12-21(13-17-27)28-23(10-14-25-28)26-24(29)20-6-4-3-5-7-20/h3-10,14,18,21H,11-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: HLUOGOYTGNFLGU-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)benzamide
• IUPAC传统名: N-(2-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 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: 14.146094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3770296
• LogD (pH = 7.4): 2.0060794
• Log P: 3.535664
• 摩尔折射率: 131.3341 cm^3
• 极化性: 45.183872 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.34
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7