2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 513282
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(c2nc(c3c4c(CN(C(=O)C5CCC5)CC4)cnc3C)no2)[nH]nc2c1CCC2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]nc2c1CCC2)C)C1CCC1
• InChI: InChI=1S/C22H24N6O2/c1-12-18(20-24-21(30-27-20)19-16-6-3-7-17(16)25-26-19)15-8-9-28(11-14(15)10-23-12)22(29)13-4-2-5-13/h10,13H,2-9,11H2,1H3,(H,25,26)
• InChIKey: WYEPCKFBCQIKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclobutylcarbonyl)-6-methyl-5-[5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.754659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6181288
• LogD (pH = 7.4): 2.6393354
• Log P: 2.6414988
• 摩尔折射率: 133.7674 cm^3
• 极化性: 42.806263 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.96
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3