(4-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase编号: 399058
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H21N3O2/c1-25-20-10-17-4-2-3-16(17)9-18(20)19-12-23(22-21-19)11-14-5-7-15(13-24)8-6-14/h5-10,12,24H,2-4,11,13H2,1H3
• InChIKey: YRHWJUVFZVOEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• 别名: (4-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.021634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8604426
• LogD (pH = 7.4): 3.8604434
• Log P: 3.8604434
• 摩尔折射率: 108.8555 cm^3
• 极化性: 38.191418 Å^3
• 极化表面积: 60.17 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: 2.75
• LOG S: -3.99
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5