4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

• ChemBase编号: 6132
• 分子式: C18H16FN3
• 平均质量: 293.3381432
• 单一同位素质量: 293.13282575
• SMILES: Fc1ccc(cc1)c1c(c2ccncc2)n(cn1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1
• InChI: InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
• InChIKey: ROKOFZNQCIIJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine
• 别名: 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE

登记号

• PubChem SID: 160969557; 99444993
• PubChem CID: 5171

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0958817
• LogD (pH = 7.4): 3.3794203
• Log P: 3.3843608
• 摩尔折射率: 83.6889 cm^3
• 极化性: 34.384926 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.12
• LOG S: -4.6
• 溶解度: 7.43e-03 g/l

详细说明

DrugBank - DB08522

Drug information: experimental