4-(4-{1-[(4-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)but-3-yn-1-ol

• ChemBase编号: 861290
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1nc(cn1Cc1nccc(c1)C)c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nnn(c1)Cc1nccc(c1)C
• InChI: InChI=1S/C19H18N4O/c1-15-9-10-20-18(12-15)13-23-14-19(21-22-23)17-7-5-16(6-8-17)4-2-3-11-24/h5-10,12,14,24H,3,11,13H2,1H3
• InChIKey: ZXNPMDLCCCREEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(4-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{1-[(4-methylpyridin-2-yl)methyl]-1,2,3-triazol-4-yl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{1-[(4-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.595997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9242759
• LogD (pH = 7.4): 3.1463475
• Log P: 3.150155
• 摩尔折射率: 102.2601 cm^3
• 极化性: 36.324512 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.26
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6