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

• ChemBase编号: 520385
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)C1CCCC1)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1c[nH]c(=O)[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-2-13-7-9-14(10-8-13)12-25-18(16-11-21-20(27)23-19(16)26)22-17(24-25)15-5-3-4-6-15/h7-11,15H,2-6,12H2,1H3,(H2,21,23,26,27)
• InChIKey: FGGSRDYDPNYPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0085955
• LogD (pH = 7.4): 4.0054426
• Log P: 4.0086365
• 摩尔折射率: 113.4565 cm^3
• 极化性: 38.51271 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.72
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5