7-amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase编号: 385479
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C1c2c(NC(=O)C1)nc(cc2)N
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-11-18(12(2)24(23-11)13-6-4-3-5-7-13)15-10-17(25)22-19-14(15)8-9-16(20)21-19/h3-9,15H,10H2,1-2H3,(H3,20,21,22,25)
• InChIKey: OYYLQRTXMMTNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC传统名: 7-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• 别名: 7-amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.933993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1506982
• LogD (pH = 7.4): 2.4898055
• Log P: 2.4965086
• 摩尔折射率: 100.1029 cm^3
• 极化性: 36.755 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2