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

• ChemBase编号: 820330
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2n([C@H]3[C@H](OCc4ccccc4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1C[C@H]([C@@H](C1)n1ccnc1c1nn2c(c1)CNCC2)OCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-5-16(6-3-1)15-27-20-8-4-7-19(20)25-11-10-23-21(25)18-13-17-14-22-9-12-26(17)24-18/h1-3,5-6,10-11,13,19-20,22H,4,7-9,12,14-15H2/t19-,20-/m1/s1
• InChIKey: LDNXTDZLECOPMW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(1S,2R)-2-(benzyloxy)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49772337
• LogD (pH = 7.4): 2.3030436
• Log P: 2.8711555
• 摩尔折射率: 125.8375 cm^3
• 极化性: 40.992626 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.74
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5