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

• ChemBase编号: 421316
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-2-18-5-6-19(28-18)15-25-12-8-17(9-13-25)26-20(7-11-23-26)24-21(27)16-4-3-10-22-14-16/h3-7,10-11,14,17H,2,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: LODWSMRLHLIICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7402912
• LogD (pH = 7.4): 1.0377064
• Log P: 1.8982189
• 摩尔折射率: 119.7196 cm^3
• 极化性: 40.68442 Å^3
• 极化表面积: 76.19 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: 2.2
• LOG S: -4.73
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5