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

• ChemBase编号: 633413
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: n1nc(cn1Cc1cc(OC)ccc1)c1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1nnn(c1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H17N3O2/c1-24-18-6-2-4-16(12-18)13-22-14-19(20-21-22)17-9-7-15(8-10-17)5-3-11-23/h2,4,6-10,12,14,23H,11,13H2,1H3
• InChIKey: MQZAOTPTCFYWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3266008
• LogD (pH = 7.4): 3.3266017
• Log P: 3.3266017
• 摩尔折射率: 101.6062 cm^3
• 极化性: 36.12993 Å^3
• 极化表面积: 60.17 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: 3.17
• LOG S: -4.24
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6