N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 678528
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10(2)14-6-5-13(15(21)17-14)16(22)20(3)8-11-7-12(9-23-4)19-18-11/h5-7,10H,8-9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: AISPHEJGDUDYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.659149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23994863
• LogD (pH = 7.4): 0.23977537
• Log P: 0.2399893
• 摩尔折射率: 89.7723 cm^3
• 极化性: 32.999275 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.33
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6