2-[3-(2-methoxyethyl)-5-[1-(morpholin-4-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 441964
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(nc(n1)CCOC)C(CN1CCOCC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: COCCc1nn(c(n1)C(CN1CCOCC1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-14(13-22-8-11-27-12-9-22)18-20-17(7-10-26-2)21-23(18)16-6-4-3-5-15(16)19(24)25/h3-6,14H,7-13H2,1-2H3,(H,24,25)
• InChIKey: ZLIYSQJONDNTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-[1-(morpholin-4-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[3-(2-methoxyethyl)-5-[1-(morpholin-4-yl)propan-2-yl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-[3-(2-methoxyethyl)-5-(1-methyl-2-morpholin-4-ylethyl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3143616
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91333246
• LogD (pH = 7.4): -1.408336
• Log P: -0.903938
• 摩尔折射率: 102.8453 cm^3
• 极化性: 39.314915 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 8