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

• ChemBase编号: 703342
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2n(nc(n2)CCOC)Cc2ccccc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: COCCc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-21-11-13(16(23)19-17(21)24)15-18-14(8-9-25-2)20-22(15)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,23,24)
• InChIKey: VERRTCBGIUXGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.530223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7296715
• LogD (pH = 7.4): 1.7265339
• Log P: 1.7297121
• 摩尔折射率: 103.2626 cm^3
• 极化性: 34.521328 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.02
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6