3-[5-oxo-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase编号: 684546
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C11H12N4O3/c16-10(17)3-5-15-9(13-14-11(15)18)6-8-2-1-4-12-7-8/h1-2,4,7H,3,5-6H2,(H,14,18)(H,16,17)
• InChIKey: ZEEMOAOEOYQLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC传统名: 3-[3-oxo-5-(pyridin-3-ylmethyl)-2H-1,2,4-triazol-4-yl]propanoic acid
• 别名: 3-[5-oxo-3-(pyridin-3-ylmethyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6228101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.684289
• LogD (pH = 7.4): -3.250165
• Log P: -0.69268924
• 摩尔折射率: 61.4113 cm^3
• 极化性: 23.444254 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -0.86
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 5