4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 781404
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H16N4O3/c1-8-5-10(16-20-8)11-3-2-4-17(11)7-9-6-14-15-12(9)13(18)19/h5-6,11H,2-4,7H2,1H3,(H,14,15)(H,18,19)
• InChIKey: KHNDSTJBHBRUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7954264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4595644
• LogD (pH = 7.4): -1.878859
• Log P: -1.4523069
• 摩尔折射率: 73.1407 cm^3
• 极化性: 26.906136 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -0.8
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4