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

• ChemBase编号: 314629
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(nc2C)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H25N7O/c1-17-22(28-21-7-3-2-6-20(21)27-17)16-30-13-9-19(10-14-30)31-23(8-12-26-31)29-24(32)18-5-4-11-25-15-18/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,29,32)
• InChIKey: JYSZDJXFZFORBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3669082
• LogD (pH = 7.4): 1.2850511
• Log P: 1.6545631
• 摩尔折射率: 133.1167 cm^3
• 极化性: 47.70205 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5