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

• ChemBase编号: 491682
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2nc(nn2CCCC)CCc2ccccc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CCCCn1nc(nc1c1cn(C)c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-3-4-12-24-17(15-13-23(2)19(26)21-18(15)25)20-16(22-24)11-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,21,25,26)
• InChIKey: LZWCOTWIDWBRGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.53032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5322082
• LogD (pH = 7.4): 3.529072
• Log P: 3.5322495
• 摩尔折射率: 110.6937 cm^3
• 极化性: 37.401142 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 7