[4-({4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

• ChemBase编号: 649092
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1nc(cn1Cc1ccc(cc1)CO)CC1=C(CCCC1(C)C)C
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C20H27N3O/c1-15-5-4-10-20(2,3)19(15)11-18-13-23(22-21-18)12-16-6-8-17(14-24)9-7-16/h6-9,13,24H,4-5,10-12,14H2,1-3H3
• InChIKey: PELDXHPVIZHAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• 别名: [4-({4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.021514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8356726
• LogD (pH = 7.4): 3.8356752
• Log P: 3.8356752
• 摩尔折射率: 109.2714 cm^3
• 极化性: 37.518047 Å^3
• 极化表面积: 50.94 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: 4.57
• LOG S: -5.48
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5