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

• ChemBase编号: 536145
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n1(nc(nc1Cc1c(=O)[nH]c(nc1)C)C(C)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1Cc1cnc([nH]c1=O)C)C(C)C)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-10(2)17-22-16(7-12-9-20-11(3)21-18(12)25)24(23-17)14-8-13(19)5-6-15(14)26-4/h5-6,8-10H,7H2,1-4H3,(H,20,21,25)
• InChIKey: IGFQEZXVQOJJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.988012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0847375
• LogD (pH = 7.4): 3.0747874
• Log P: 3.084895
• 摩尔折射率: 100.4578 cm^3
• 极化性: 38.38904 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: 2.58
• LOG S: -4.13
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5