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

• ChemBase编号: 780929
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(c(nc(n1)c1ccccc1)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)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-14-9-10-15(2)18(11-14)27-19(13-26-12-16(3)21(28)24-22(26)29)23-20(25-27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,28,29)
• InChIKey: YLMCZGXSXSEFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.2

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.003768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.600381
• LogD (pH = 7.4): 4.5993433
• Log P: 4.6004143
• 摩尔折射率: 122.192 cm^3
• 极化性: 42.818993 Å^3
• 极化表面积: 80.12 Å^2