{1-[(4-fluorophenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 639067
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(nc(n(n1)Cc1ccc(F)cc1)Cn1nncc1)C(c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1Cn1nncc1)C(c1ccccc1)O
• InChI: InChI=1S/C19H17FN6O/c20-16-8-6-14(7-9-16)12-26-17(13-25-11-10-21-24-25)22-19(23-26)18(27)15-4-2-1-3-5-15/h1-11,18,27H,12-13H2
• InChIKey: KSNISUZTPPRXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-fluorophenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {1-[(4-fluorophenyl)methyl]-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: [1-(4-fluorobenzyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.386774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8876488
• LogD (pH = 7.4): 2.8876615
• Log P: 2.8876662
• 摩尔折射率: 120.849 cm^3
• 极化性: 36.63209 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6