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

• ChemBase编号: 338130
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)Cn3nccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)Cn1cccn1
• InChI: InChI=1S/C20H19N7O2/c1-13-18(19-24-20(29-25-19)16-4-2-6-21-16)15-5-9-26(11-14(15)10-22-13)17(28)12-27-8-3-7-23-27/h2-4,6-8,10,21H,5,9,11-12H2,1H3
• InChIKey: ATQOAMACLLSTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 6-methyl-2-(1H-pyrazol-1-ylacetyl)-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: 13.205729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3472863
• LogD (pH = 7.4): 1.3704001
• Log P: 1.3707039
• 摩尔折射率: 138.7835 cm^3
• 极化性: 40.6697 Å^3
• 极化表面积: 105.73 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: 0.72
• LOG S: -2.65
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 4