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

• ChemBase编号: 683327
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(21-6-5-18(2)30-21)8-13-27-14-9-20(10-15-27)28-22(7-12-25-28)26-23(29)19-4-3-11-24-16-19/h3-7,11-12,16-17,20H,8-10,13-15H2,1-2H3,(H,26,29)
• InChIKey: PBFJBJZIKJOTPG-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)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8444893
• LogD (pH = 7.4): 0.78841054
• Log P: 2.3179917
• 摩尔折射率: 129.1772 cm^3
• 极化性: 44.290554 Å^3
• 极化表面积: 76.19 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: 2.76
• LOG S: -5.62
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7