2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 435710
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n(nc(n1)COc1ccccc1)CC(=O)O)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1c(C)cc(nc1=O)C)COc1ccccc1
• InChI: InChI=1S/C18H19N5O4/c1-12-8-13(2)22(18(26)19-12)9-16-20-15(21-23(16)10-17(24)25)11-27-14-6-4-3-5-7-14/h3-8H,9-11H2,1-2H3,(H,24,25)
• InChIKey: GMHXQZVDDIGSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.305926
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7121619
• LogD (pH = 7.4): -1.9975395
• Log P: 1.3471612
• 摩尔折射率: 108.9593 cm^3
• 极化性: 36.495117 Å^3
• 极化表面积: 109.91 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7