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

• ChemBase编号: 537216
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c1(c(c[nH]n1)CN(Cc1noc(c1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1noc(c1)C
• InChI: InChI=1S/C11H14N4O3/c1-7-3-9(14-18-7)6-15(2)5-8-4-12-13-10(8)11(16)17/h3-4H,5-6H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: DCEIMQCAFJBOFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9101875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0073261
• LogD (pH = 7.4): -2.718575
• Log P: -1.9661402
• 摩尔折射率: 65.8544 cm^3
• 极化性: 23.965467 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -0.8
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5