6-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 375339
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc(CC)[nH]c(=O)c1)C
• InChI: InChI=1S/C15H20N4O3/c1-4-11-5-10(6-14(20)16-11)15(21)19(2)8-12-7-13(9-22-3)18-17-12/h5-7H,4,8-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: BWGRVGOEVFVCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27721286
• LogD (pH = 7.4): -0.27730253
• Log P: -0.27717274
• 摩尔折射率: 85.2256 cm^3
• 极化性: 31.16561 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: -0.92
• LOG S: -1.94
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6