1-{[1-(2,5-dimethylphenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 394895
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(nc(n1)C1COCC1)Cn1c(=O)[nH]c(=O)c(c1)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)C1CCOC1)C
• InChI: InChI=1S/C20H23N5O3/c1-12-4-5-13(2)16(8-12)25-17(21-18(23-25)15-6-7-28-11-15)10-24-9-14(3)19(26)22-20(24)27/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,26,27)
• InChIKey: SJSYGSPWOAPJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.003769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7869284
• LogD (pH = 7.4): 2.7859552
• Log P: 2.7870271
• 摩尔折射率: 105.401 cm^3
• 极化性: 39.815075 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.7
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4