1-{6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 782311
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H18N6O2S/c1-10-15(16-20-17(25-22-16)13-3-5-19-21-13)12-4-6-23(14(24)9-26-2)8-11(12)7-18-10/h3,5,7H,4,6,8-9H2,1-2H3,(H,19,21)
• InChIKey: XPCWTASOVAKKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 6-methyl-2-[(methylthio)acetyl]-5-[5-(1H-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: 10.592386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6669195
• LogD (pH = 7.4): 1.6896247
• Log P: 1.6902026
• 摩尔折射率: 121.5405 cm^3
• 极化性: 38.30344 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4