2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 467436
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(c(c3nc(on3)C)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-5-25-16(8-11(2)22-25)19(26)24-7-6-15-14(10-24)9-20-12(3)17(15)18-21-13(4)27-23-18/h8-9H,5-7,10H2,1-4H3
• InChIKey: DSWQLYQUHVOQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0757686
• LogD (pH = 7.4): 1.099075
• Log P: 1.0993809
• 摩尔折射率: 123.8755 cm^3
• 极化性: 37.777805 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3