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

• ChemBase编号: 2917
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1n(cnc1C(=O)N)[C@@H]([C@@H](O)C)CCc1cccc2c1cccc2
• Canonical SMILES: C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2)O
• InChI: InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
• InChIKey: OODDZQQDDOVCFD-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]imidazole-4-carboxamide
• 别名: FR233623

登记号

• PubChem SID: 46507240; 160966364
• PubChem CID: 449013

理论计算性质

JChem

• Acid pKa: 13.881194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5441618
• LogD (pH = 7.4): 2.5483088
• Log P: 2.5483623
• 摩尔折射率: 93.416 cm^3
• 极化性: 36.753944 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.44
• LOG S: -4.2
• 溶解度: 2.02e-02 g/l

详细说明

DrugBank - DB03220

Drug information: experimental