N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 491819
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H19N5O3/c1-12(23-20(28)17-10-19(27)25-21(29)24-17)16-11-22-26(13(16)2)18-9-5-7-14-6-3-4-8-15(14)18/h3-12H,1-2H3,(H,23,28)(H2,24,25,27,29)
• InChIKey: NXRYCTDUZCJVRB-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}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.604674
• LogD (pH = 7.4): 1.5888729
• Log P: 1.6049737
• 摩尔折射率: 108.9865 cm^3
• 极化性: 42.210182 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.75
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4