1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 848242
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c1(c2c(nc[nH]2)C)n([C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)ccn1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C19H21FN4/c1-13-18(23-12-22-13)19-21-9-10-24(19)17-4-2-3-15(17)11-14-5-7-16(20)8-6-14/h5-10,12,15,17H,2-4,11H2,1H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: RCVCMQWBJUNVQQ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.185843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9155493
• LogD (pH = 7.4): 3.4631443
• Log P: 3.4768727
• 摩尔折射率: 102.2321 cm^3
• 极化性: 35.390133 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 4.05
• LOG S: -5.02
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4