2-chloro-4-{[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase编号: 450729
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: n1n(c(nc1C1CCOCC1)Cc1cc(c(cc1)O)Cl)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1Cl)Cc1nc(nn1C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C20H26ClN3O2/c21-17-12-14(6-7-18(17)25)13-19-22-20(15-8-10-26-11-9-15)23-24(19)16-4-2-1-3-5-16/h6-7,12,15-16,25H,1-5,8-11,13H2
• InChIKey: PWROOPSLZICLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[2-cyclohexyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}phenol
• 别名: 2-chloro-4-{[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8604975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.482668
• LogD (pH = 7.4): 4.356272
• Log P: 4.484768
• 摩尔折射率: 114.4731 cm^3
• 极化性: 39.44536 Å^3
• 极化表面积: 60.17 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: 3.46
• LOG S: -4.32
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4