5-{[3-(propan-2-yloxy)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 601703
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(c(C(=O)NCCCOC(C)C)[nH]cn1)C(=O)O
• Canonical SMILES: CC(OCCCNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C11H17N3O4/c1-7(2)18-5-3-4-12-10(15)8-9(11(16)17)14-6-13-8/h6-7H,3-5H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
• InChIKey: VEULXMKTUIKZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(propan-2-yloxy)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(3-isopropoxypropyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-isopropoxypropyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3366065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0345383
• LogD (pH = 7.4): -3.4462218
• Log P: -0.7326625
• 摩尔折射率: 64.8259 cm^3
• 极化性: 24.204561 Å^3
• 极化表面积: 104.31 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.57
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7