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

• ChemBase编号: 593761
• 分子式: C19H16N6O2S
• 平均质量: 392.43434
• 单一同位素质量: 392.10554478
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(CN(C(=O)c3cscc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cc[nH]n1)C)c1ccsc1
• InChI: InChI=1S/C19H16N6O2S/c1-11-16(17-22-18(27-24-17)15-2-5-21-23-15)14-3-6-25(9-13(14)8-20-11)19(26)12-4-7-28-10-12/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,21,23)
• InChIKey: HZUPUQHMYVTECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.592386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5823286
• LogD (pH = 7.4): 2.60503
• Log P: 2.605608
• 摩尔折射率: 126.8366 cm^3
• 极化性: 39.614414 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: 1.7
• LOG S: -3.51
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3