1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 701878
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c2n([C@@H]3[C@H](Cc4ccc(F)cc4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H24FN5/c22-17-6-4-15(5-7-17)12-16-2-1-3-20(16)26-10-9-24-21(26)19-13-18-14-23-8-11-27(18)25-19/h4-7,9-10,13,16,20,23H,1-3,8,11-12,14H2/t16-,20-/m0/s1
• InChIKey: MGMZHOBTUBUGGI-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(1R*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2879705
• LogD (pH = 7.4): 3.0963304
• Log P: 3.6645067
• 摩尔折射率: 124.4962 cm^3
• 极化性: 39.872486 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.5
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4