5-(propan-2-yl)-3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 382745
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)17-10-14(20-24-17)16-7-5-8-21(16)18(23)13-11-19-22-9-4-3-6-15(13)22/h10-12,16H,3-9H2,1-2H3
• InChIKey: OICZZPMEBPJCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.26748
• LogD (pH = 7.4): 2.267518
• Log P: 2.2675185
• 摩尔折射率: 103.3403 cm^3
• 极化性: 34.143147 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.07
• LOG S: -2.51
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3