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

• ChemBase编号: 414236
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(n(nc(n1)CCOC)c1ccc(cc1)OC)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: COCCc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O4/c1-12-10-22(18(25)20-17(12)24)11-16-19-15(8-9-26-2)21-23(16)13-4-6-14(27-3)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,20,24,25)
• InChIKey: PJCMOWMZDBPNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5224692
• LogD (pH = 7.4): 1.5215151
• Log P: 1.5225873
• 摩尔折射率: 98.9389 cm^3
• 极化性: 37.716465 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 7