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

• ChemBase编号: 761179
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1nc(cn1Cc1ccc(cc1)CO)c1ccc(n2cncc2)cc1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H17N5O/c25-13-16-3-1-15(2-4-16)11-24-12-19(21-22-24)17-5-7-18(8-6-17)23-10-9-20-14-23/h1-10,12,14,25H,11,13H2
• InChIKey: GCEBRRYFTCMAQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2982547
• LogD (pH = 7.4): 2.7410448
• Log P: 2.7735937
• 摩尔折射率: 117.4595 cm^3
• 极化性: 38.13293 Å^3
• 极化表面积: 68.76 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: 1.72
• LOG S: -3.08
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5