6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 345612
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: c1(nc(c2n[nH]c(=O)cc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(=O)[nH]n1)CCNC2
• InChI: InChI=1S/C15H14N6O2/c1-8-13(10-4-5-16-6-9(10)7-17-8)14-18-15(23-21-14)11-2-3-12(22)20-19-11/h2-3,7,16H,4-6H2,1H3,(H,20,22)
• InChIKey: GCVUUJKKUIIHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2H-pyridazin-3-one
• 别名: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.236307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5227885
• LogD (pH = 7.4): -0.96226037
• Log P: 0.36272672
• 摩尔折射率: 95.2 cm^3
• 极化性: 31.193172 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.23
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 2