N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 394336
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(=O)[nH]cnc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C21H19N5O2/c1-13(25-21(28)18-10-22-12-23-20(18)27)17-11-24-26(14(17)2)19-9-5-7-15-6-3-4-8-16(15)19/h3-13H,1-2H3,(H,25,28)(H,22,23,27)
• InChIKey: VNLYVPUFJIAYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.154312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8619164
• LogD (pH = 7.4): 1.8553884
• Log P: 1.8620986
• 摩尔折射率: 106.6454 cm^3
• 极化性: 41.73789 Å^3
• 极化表面积: 88.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 92.67 Å^2