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

• ChemBase编号: 792711
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c(=O)[nH]n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C12H17N5O3/c1-7-8(2)15-17(9(7)3)6-10-13-14-12(20)16(10)5-4-11(18)19/h4-6H2,1-3H3,(H,14,20)(H,18,19)
• InChIKey: XJUBKCNKRFNQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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: 3-{3-oxo-5-[(trimethylpyrazol-1-yl)methyl]-2H-1,2,4-triazol-4-yl}propanoic acid
• 别名: 3-{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: 3.8795705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4082375
• LogD (pH = 7.4): -2.9539258
• Log P: -0.17342138
• 摩尔折射率: 82.031 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.6
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 5