N-cycloheptyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholine-2-carboxamide

• ChemBase编号: 785532
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(C(=O)NC3CCCCCC3)OCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1cnn2c1cccc2)NC1CCCCCC1
• InChI: InChI=1S/C20H26N4O3/c25-19(22-15-7-3-1-2-4-8-15)18-14-23(11-12-27-18)20(26)16-13-21-24-10-6-5-9-17(16)24/h5-6,9-10,13,15,18H,1-4,7-8,11-12,14H2,(H,22,25)
• InChIKey: AJOXEZREHXGRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholine-2-carboxamide
• IUPAC传统名: N-cycloheptyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholine-2-carboxamide
• 别名: N-cycloheptyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.750707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9331766
• LogD (pH = 7.4): 1.933187
• Log P: 1.9331872
• 摩尔折射率: 112.0882 cm^3
• 极化性: 39.345997 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3