(1r,4r)-4-{5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol

• ChemBase编号: 423716
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H]2CC[C@H](CC2)O)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1c(ncn1[C@@H]1CC[C@H](CC1)O)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-13-26-16(2)20(14-24-26)22-21(17-7-5-4-6-8-17)23-15-25(22)18-9-11-19(27)12-10-18/h3-8,14-15,18-19,27H,1,9-13H2,2H3/t18-,19-
• InChIKey: VKQWXOAGCLAJLT-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{5-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}cyclohexan-1-ol
• 别名: trans-4-[5-(1-allyl-5-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.255494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3162844
• LogD (pH = 7.4): 3.4479415
• Log P: 3.4499772
• 摩尔折射率: 119.5869 cm^3
• 极化性: 43.83085 Å^3
• 极化表面积: 55.87 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: 2.57
• LOG S: -4.04
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5