5-{1-cyclohexyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 741929
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C1CCCCC1)c1c(=O)[nH]cnc1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1cnc[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c1-27-17-10-6-5-7-14(17)11-18-23-19(16-12-21-13-22-20(16)26)25(24-18)15-8-3-2-4-9-15/h5-7,10,12-13,15H,2-4,8-9,11H2,1H3,(H,21,22,26)
• InChIKey: WHXHXFFNPXOQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-cyclohexyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-3H-pyrimidin-4-one
• 别名: 5-[1-cyclohexyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.208491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4446583
• LogD (pH = 7.4): 3.4386222
• Log P: 3.4447393
• 摩尔折射率: 113.6897 cm^3
• 极化性: 38.78035 Å^3
• 极化表面积: 81.4 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5