5-{[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 716908
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N[C@@H](C1CCCCC1)CO
• Canonical SMILES: OC[C@H](C1CCCCC1)NC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C13H19N3O4/c17-6-9(8-4-2-1-3-5-8)16-12(18)10-11(13(19)20)15-7-14-10/h7-9,17H,1-6H2,(H,14,15)(H,16,18)(H,19,20)/t9-/m1/s1
• InChIKey: ASQQOJBAHCVWMF-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[(1S)-1-cyclohexyl-2-hydroxyethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3345227
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.337158
• LogD (pH = 7.4): -2.74631
• Log P: -0.032968193
• 摩尔折射率: 71.4571 cm^3
• 极化性: 27.073654 Å^3
• 极化表面积: 115.31 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: 4
• Log P: 1.4
• LOG S: -2.45
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5