5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline

• ChemBase编号: 745838
• 分子式: C19H15N3
• 平均质量: 285.3425
• 单一同位素质量: 285.1265975
• SMILES: c1(c(ncn1C)c1ccccc1)c1c2c(cncc2)ccc1
• Canonical SMILES: Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C19H15N3/c1-22-13-21-18(14-6-3-2-4-7-14)19(22)17-9-5-8-15-12-20-11-10-16(15)17/h2-13H,1H3
• InChIKey: RYCHGMADMWJKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline
• IUPAC传统名: 5-(3-methyl-5-phenylimidazol-4-yl)isoquinoline
• 别名: 5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1564565
• LogD (pH = 7.4): 3.4455981
• Log P: 3.4505584
• 摩尔折射率: 87.9807 cm^3
• 极化性: 37.72769 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.07
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2