3-{1-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase编号: 750003
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1n(cc(n1)c1cc(C#N)ccc1)C(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(n1nnc(c1)c1cccc(c1)C#N)c1ccc(cc1)C
• InChI: InChI=1S/C19H18N4O/c1-14-5-7-16(8-6-14)19(9-10-24)23-13-18(21-22-23)17-4-2-3-15(11-17)12-20/h2-8,11,13,19,24H,9-10H2,1H3
• InChIKey: XQPRCFSGDIMBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-1,2,3-triazol-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[3-hydroxy-1-(4-methylphenyl)propyl]-1,2,3-triazol-4-yl}benzonitrile
• 别名: 3-{1-[3-hydroxy-1-(4-methylphenyl)propyl]-1H-1,2,3-triazol-4-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.898747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5769203
• LogD (pH = 7.4): 3.5769212
• Log P: 3.5769212
• 摩尔折射率: 104.2859 cm^3
• 极化性: 36.482475 Å^3
• 极化表面积: 74.73 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.54
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 5