1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 5420
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1n(cnc1C(=O)N)[C@@H]([C@@H](O)C)CCOc1ccc2ccccc2c1
• Canonical SMILES: C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
• InChIKey: UYAJDVNLQJVRHD-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]imidazole-4-carboxamide
• 别名: 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE

登记号

• PubChem SID: 160968848; 99444256
• PubChem CID: 449015

理论计算性质

JChem

• Acid pKa: 13.880736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7904732
• LogD (pH = 7.4): 1.7946153
• Log P: 1.7946687
• 摩尔折射率: 94.865 cm^3
• 极化性: 37.49844 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -3.96
• 溶解度: 3.69e-02 g/l

详细说明

DrugBank - DB07785

Drug information: experimental