N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 337749
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-13(2)23(21-12)14(3)10-20-19(25)16-11-22(4)17-8-6-5-7-15(17)18(16)24/h5-9,11,14H,10H2,1-4H3,(H,20,25)
• InChIKey: FEUJHNVFSDRGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.028834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7641335
• LogD (pH = 7.4): 1.766891
• Log P: 1.7669263
• 摩尔折射率: 109.1991 cm^3
• 极化性: 36.413715 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.87
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4