5-methyl-4-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride

• ChemBase编号: 55201
• 分子式: C10H14ClN3O3
• 平均质量: 259.68946
• 单一同位素质量: 259.072369
• SMILES: o1c(c(c(n1)C(=O)O)CN1N=C(CC1)C)C.Cl
• Canonical SMILES: CC1=NN(CC1)Cc1c(C)onc1C(=O)O.Cl
• InChI: InChI=1S/C10H13N3O3.ClH/c1-6-3-4-13(11-6)5-8-7(2)16-12-9(8)10(14)15;/h3-5H2,1-2H3,(H,14,15);1H
• InChIKey: AMQHHHBCLAMITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC传统名: 5-methyl-4-[(3-methyl-4,5-dihydropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• 别名: 5-Methyl-4-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl) methyl]isoxazole-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD13248701
• PubChem SID: 162059964
• PubChem CID: 56773499

理论计算性质

• Acid pKa: 3.9037545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3671072
• LogD (pH = 7.4): -2.9652948
• Log P: 0.050431773
• 摩尔折射率: 57.5741 cm^3
• 极化性: 21.154501 Å^3
• 极化表面积: 78.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false