6-methyl-2-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 600891
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(CC2)C(CCn2nccc2)C)cnc1C
• Canonical SMILES: CC(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)CCn1cccn1
• InChI: InChI=1S/C22H25N7O/c1-15(6-12-29-10-4-9-25-29)28-11-7-18-17(14-28)13-24-16(2)20(18)21-26-22(30-27-21)19-5-3-8-23-19/h3-5,8-10,13,15,23H,6-7,11-12,14H2,1-2H3
• InChIKey: GJOMGONYZVXJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-[4-(pyrazol-1-yl)butan-2-yl]-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.205789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1284672
• LogD (pH = 7.4): 1.9187542
• Log P: 2.651681
• 摩尔折射率: 148.3866 cm^3
• 极化性: 44.500946 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.99
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 6