2-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase编号: 563341
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(nnn(c1)Cc1c(n2nccc2)cccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C19H15N5O2/c25-19(26)16-8-3-2-7-15(16)17-13-23(22-21-17)12-14-6-1-4-9-18(14)24-11-5-10-20-24/h1-11,13H,12H2,(H,25,26)
• InChIKey: WENSJPONUCTXSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3055468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3347516
• LogD (pH = 7.4): 0.094296746
• Log P: 3.346776
• 摩尔折射率: 108.3131 cm^3
• 极化性: 37.975063 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.48
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5