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

• ChemBase编号: 851787
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(c(c[nH]n1)CN(Cc1c(onc1C)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H16N4O3/c1-7-10(8(2)19-15-7)6-16(3)5-9-4-13-14-11(9)12(17)18/h4H,5-6H2,1-3H3,(H,13,14)(H,17,18)
• InChIKey: OLSBAGUQMOWAQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9195693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0350082
• LogD (pH = 7.4): -2.3736095
• Log P: -2.0312986
• 摩尔折射率: 70.9681 cm^3
• 极化性: 25.714153 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: 0.2
• LOG S: -1.3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5