3-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 365012
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(n(c1)CCc1c2c(n[nH]1)CCCC2)C1COCC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1n(CCc2[nH]nc3c2CCCC3)cnc1c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-6-16(7-3-1)21-22(17-11-13-27-14-17)26(15-23-21)12-10-20-18-8-4-5-9-19(18)24-25-20/h1-3,6-7,15,17H,4-5,8-14H2,(H,24,25)
• InChIKey: SXULSDJEHJBVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{2-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 16.156897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8437722
• LogD (pH = 7.4): 3.2953365
• Log P: 3.307844
• 摩尔折射率: 107.7698 cm^3
• 极化性: 41.75921 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5