N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 443622
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC(=O)c1nccn1C
• InChI: InChI=1S/C17H20FN3O/c1-21-10-9-19-16(21)17(22)20-15-4-2-3-13(15)11-12-5-7-14(18)8-6-12/h5-10,13,15H,2-4,11H2,1H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: IVZXJQRBNISESJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methylimidazole-2-carboxamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7418995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9693398
• LogD (pH = 7.4): 2.97104
• Log P: 2.9710624
• 摩尔折射率: 83.159 cm^3
• 极化性: 31.331928 Å^3
• 极化表面积: 46.92 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: 3.01
• LOG S: -3.97
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4