1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methyl-4-phenyl-1H-imidazole

• ChemBase编号: 789495
• 分子式: C18H19N3S
• 平均质量: 309.42856
• 单一同位素质量: 309.12996862
• SMILES: n1c(c(n(c1)CCc1nc2c(s1)CCC2)C)c1ccccc1
• Canonical SMILES: Cc1n(CCc2sc3c(n2)CCC3)cnc1c1ccccc1
• InChI: InChI=1S/C18H19N3S/c1-13-18(14-6-3-2-4-7-14)19-12-21(13)11-10-17-20-15-8-5-9-16(15)22-17/h2-4,6-7,12H,5,8-11H2,1H3
• InChIKey: ZQGSTABDXWOLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methyl-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methyl-4-phenylimidazole
• 别名: 2-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3414505
• LogD (pH = 7.4): 3.9883633
• Log P: 4.0185747
• 摩尔折射率: 90.0663 cm^3
• 极化性: 35.38676 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.26
• LOG S: -5.95
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4