2-cyclopropyl-5-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 487468
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(=O)[nH]c(nc2)C2CC2)n(nc(n1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)c1cnc([nH]c1=O)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-27-12-10-17-22-19(16-13-21-18(15-7-8-15)23-20(16)26)25(24-17)11-9-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,21,23,26)
• InChIKey: YMTDJMJRECOBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[5-(2-methoxyethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.002217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8706937
• LogD (pH = 7.4): 2.8610344
• Log P: 2.8708205
• 摩尔折射率: 113.9005 cm^3
• 极化性: 38.72219 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.18
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8