1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 3054
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: c1n(cnc1C(=O)N)[C@@H]([C@@H](O)C)CCc1cccc(c1Cl)Cl
• Canonical SMILES: C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O
• InChI: InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
• InChIKey: HCJYSIGJDKNVRU-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]imidazole-4-carboxamide
• 别名: FR239087

登记号

• PubChem SID: 160966500; 46506851
• PubChem CID: 449014

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): 2.7627742
• LogD (pH = 7.4): 2.7669215
• Log P: 2.766975
• 摩尔折射率: 86.5754 cm^3
• 极化性: 33.099613 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: 2.63
• LOG S: -3.96
• 溶解度: 3.77e-02 g/l

详细说明

DrugBank - DB03370

Drug information: experimental