3-{3-[1-(morpholin-4-yl)ethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid

• ChemBase编号: 486772
• 分子式: C11H18N4O4
• 平均质量: 270.28502
• 单一同位素质量: 270.13280508
• SMILES: n1(c(n[nH]c1=O)C(N1CCOCC1)C)CCC(=O)O
• Canonical SMILES: CC(c1n[nH]c(=O)n1CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C11H18N4O4/c1-8(14-4-6-19-7-5-14)10-12-13-11(18)15(10)3-2-9(16)17/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
• InChIKey: ADNPLXJCOCDHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(morpholin-4-yl)ethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid
• IUPAC传统名: 3-{3-[1-(morpholin-4-yl)ethyl]-5-oxo-1H-1,2,4-triazol-4-yl}propanoic acid
• 别名: 3-[3-(1-morpholin-4-ylethyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9269943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.036122
• LogD (pH = 7.4): -3.5578184
• Log P: -1.7390163
• 摩尔折射率: 65.8437 cm^3
• 极化性: 25.49745 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.74
• LOG S: -0.14
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 5