2-methoxy-5-oxo-6-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 492302
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1cn(nc1)C(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H17N5O2/c1-11(2)22-10-12(8-19-22)9-21-5-4-15-14(17(21)23)6-13(7-18)16(20-15)24-3/h4-6,8,10-11H,9H2,1-3H3
• InChIKey: MEBATGAXFNQOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(1-isopropylpyrazol-4-yl)methyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7824231
• LogD (pH = 7.4): 1.7824922
• Log P: 1.7824931
• 摩尔折射率: 100.9102 cm^3
• 极化性: 33.12016 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 85.73 Å^2
• 可自由旋转的化学键: 4