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

• ChemBase编号: 580713
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(nc2C)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H28N6O2/c1-16-21(26-20-5-3-2-4-19(20)25-16)14-28-11-7-18(8-12-28)29-22(6-10-24-29)27-23(30)17-9-13-31-15-17/h2-6,10,17-18H,7-9,11-15H2,1H3,(H,27,30)
• InChIKey: JGYSMEKUPVCBSF-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)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86810154
• LogD (pH = 7.4): 0.78039885
• Log P: 1.1504056
• 摩尔折射率: 128.5988 cm^3
• 极化性: 46.353462 Å^3
• 极化表面积: 85.17 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: 1.07
• LOG S: -4.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5