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

• ChemBase编号: 745618
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1nc(nn1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-16-14-26(22(29)24-21(16)28)15-20-23-19(13-12-17-8-4-2-5-9-17)25-27(20)18-10-6-3-7-11-18/h2-11,14H,12-13,15H2,1H3,(H,24,28,29)
• InChIKey: PZLYITYNHOERIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.983682
• LogD (pH = 7.4): 3.9827452
• Log P: 3.9838173
• 摩尔折射率: 110.6458 cm^3
• 极化性: 42.136257 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 3.51
• LOG S: -5.02
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6