[4-({5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)oxan-4-yl]methanol

• ChemBase编号: 436071
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c2n[nH]c(c2)CC(C)C)n(cnc1c1ccccc1)CC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc(c1c1n[nH]c(c1)CC(C)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-17(2)12-19-13-20(26-25-19)22-21(18-6-4-3-5-7-18)24-16-27(22)14-23(15-28)8-10-29-11-9-23/h3-7,13,16-17,28H,8-12,14-15H2,1-2H3,(H,25,26)
• InChIKey: OHVYIGUTFFZDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenylimidazol-1-yl}methyl)oxan-4-yl]methanol
• 别名: (4-{[5-(5-isobutyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.419475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2857583
• LogD (pH = 7.4): 3.3407187
• Log P: 3.3414764
• 摩尔折射率: 115.2924 cm^3
• 极化性: 46.568462 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.62
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7