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

• ChemBase编号: 676575
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(Cl)cc1)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O3/c1-26-9-7-14-19-15(11-22-8-6-16(24)20-17(22)25)23(21-14)10-12-2-4-13(18)5-3-12/h2-6,8H,7,9-11H2,1H3,(H,20,24,25)
• InChIKey: GUMYXIZQQAUTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0081773
• LogD (pH = 7.4): 2.0065103
• Log P: 2.0084357
• 摩尔折射率: 108.0777 cm^3
• 极化性: 36.367702 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.77
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 7