5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 556443
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(c(C(=O)NCC(n2nc(cc2C)C)C)[nH]cn1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C13H17N5O3/c1-7-4-8(2)18(17-7)9(3)5-14-12(19)10-11(13(20)21)16-6-15-10/h4,6,9H,5H2,1-3H3,(H,14,19)(H,15,16)(H,20,21)
• InChIKey: ZIFPGTOFUFUVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.292099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8469255
• LogD (pH = 7.4): -3.2551754
• Log P: -0.7800379
• 摩尔折射率: 86.902 cm^3
• 极化性: 27.897741 Å^3
• 极化表面积: 112.9 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: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.19
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5