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

• ChemBase编号: 556067
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(=O)c(c[nH]1)OC)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C15H20N4O3/c1-9-5-10(2)19(18-9)11(3)7-17-15(21)12-6-13(20)14(22-4)8-16-12/h5-6,8,11H,7H2,1-4H3,(H,16,20)(H,17,21)
• InChIKey: NNWCFGRULGMIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.288085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1583458
• LogD (pH = 7.4): 0.15585127
• Log P: 0.16120209
• 摩尔折射率: 95.5116 cm^3
• 极化性: 31.018684 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.18
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5