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

• ChemBase编号: 717624
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)C(C(=O)O)C
• Canonical SMILES: Cc1[nH]nc(c1Cc1n[nH]c(=O)n1C(C(=O)O)C)C
• InChI: InChI=1S/C11H15N5O3/c1-5-8(6(2)13-12-5)4-9-14-15-11(19)16(9)7(3)10(17)18/h7H,4H2,1-3H3,(H,12,13)(H,15,19)(H,17,18)
• InChIKey: PDBYUHGICODBJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.757446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7811385
• LogD (pH = 7.4): -3.1853266
• Log P: -0.44847935
• 摩尔折射率: 66.7913 cm^3
• 极化性: 24.724041 Å^3
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.62
• 极化表面积: 116.66 Å^2
• 可自由旋转的化学键: 4