1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 283643
• 分子式: C10H11N5O3
• 平均质量: 249.22604
• 单一同位素质量: 249.08618924
• SMILES: c1(c(cnn1C)C(=O)NCc1[nH]ncc1)C(=O)O
• Canonical SMILES: O=C(c1cnn(c1C(=O)O)C)NCc1ccn[nH]1
• InChI: InChI=1S/C10H11N5O3/c1-15-8(10(17)18)7(5-13-15)9(16)11-4-6-2-3-12-14-6/h2-3,5H,4H2,1H3,(H,11,16)(H,12,14)(H,17,18)
• InChIKey: NEKQOCVNLZMXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-4-[(2H-pyrazol-3-ylmethyl)carbamoyl]pyrazole-3-carboxylic acid
• 别名: 1-methyl-4-[(1H-pyrazol-5-ylmethyl)carbamoyl]-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD06806712
• PubChem SID: 180669174
• PubChem CID: 19623848

理论计算性质

• Acid pKa: 3.8573403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6516807
• LogD (pH = 7.4): -4.236676
• Log P: -1.0997151
• 摩尔折射率: 74.2477 cm^3
• 极化性: 22.504833 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.924

产品相关信息

• 纯度: 95%