1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 3236
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1n(cnc1C(=O)N)[C@@H](CO)CCc1cccc2c1cccc2
• Canonical SMILES: OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
• InChIKey: URGFTPMACWKJKU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]imidazole-4-carboxamide
• 别名: FR230513

登记号

• PubChem SID: 160966678; 46508986
• PubChem CID: 447341

理论计算性质

JChem

• Acid pKa: 13.898896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1275659
• LogD (pH = 7.4): 2.1317337
• Log P: 2.1317873
• 摩尔折射率: 88.9972 cm^3
• 极化性: 34.909714 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: 2.04
• LOG S: -4.09
• 溶解度: 2.50e-02 g/l

详细说明

DrugBank - DB03572

Drug information: experimental