5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 861532
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CCc1cn(nc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C12H17N5O3/c1-16(4-3-8-5-13-17(2)6-8)7-9-10(11(18)19)15-12(20)14-9/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H2,14,15,20)
• InChIKey: JXKVOBSWBCSWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8659136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1665888
• LogD (pH = 7.4): -3.231972
• Log P: -3.1677737
• 摩尔折射率: 85.0105 cm^3
• 极化性: 27.068647 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.47
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 6