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

• ChemBase编号: 379375
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(c(C(=O)NCCCSC2CCCCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCCSC1CCCCC1
• InChI: InChI=1S/C14H21N3O3S/c18-13(11-12(14(19)20)17-9-16-11)15-7-4-8-21-10-5-2-1-3-6-10/h9-10H,1-8H2,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: LCHPWAFAHUFIDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3366227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.22095317
• LogD (pH = 7.4): -1.6326554
• Log P: 1.0809046
• 摩尔折射率: 82.6995 cm^3
• 极化性: 31.294714 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.75
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7