5-[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 396878
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C13H17N5O4/c1-17-6-9(5-16-17)7-18(3-4-22-2)12(19)10-11(13(20)21)15-8-14-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)(H,20,21)
• InChIKey: LRDWFWIKIDDICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4291952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4931562
• LogD (pH = 7.4): -3.8898466
• Log P: -1.2034209
• 摩尔折射率: 89.2058 cm^3
• 极化性: 28.718657 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.74
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7