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

• ChemBase编号: 354582
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2(c3ccccc3)CCOCC2)ccn1
• Canonical SMILES: O1CCC(CC1)(Cn1ccnc1c1nn2c(c1)CNCC2)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-4-17(5-3-1)21(6-12-27-13-7-21)16-25-10-9-23-20(25)19-14-18-15-22-8-11-26(18)24-19/h1-5,9-10,14,22H,6-8,11-13,15-16H2
• InChIKey: BBTRJQAORAHDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenyloxan-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(4-phenyloxan-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-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): -0.22343297
• LogD (pH = 7.4): 1.5890721
• Log P: 2.157349
• 摩尔折射率: 126.4856 cm^3
• 极化性: 40.917004 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.33
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4