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

• ChemBase编号: 693021
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)C(C(=O)O)C
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1n[nH]c(=O)n1C(C(=O)O)C
• InChI: InChI=1S/C12H17N5O3/c1-6-7(2)15-16(8(6)3)5-10-13-14-12(20)17(10)9(4)11(18)19/h9H,5H2,1-4H3,(H,14,20)(H,18,19)
• InChIKey: KZJCMDOQGDAFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7891417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1927023
• LogD (pH = 7.4): -2.6692991
• Log P: 0.13940386
• 摩尔折射率: 81.8255 cm^3
• 极化性: 26.472801 Å^3
• 极化表面积: 99.82 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: 2
• Log P: 0.42
• LOG S: -1.59
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 4