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

• ChemBase编号: 385622
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1c(Cn2nccc2)cccc1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H19N5O/c26-15-17-8-6-16(7-9-17)12-25-14-20(22-23-25)19-5-2-1-4-18(19)13-24-11-3-10-21-24/h1-11,14,26H,12-13,15H2
• InChIKey: ZUNAJXNTBOKKNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1626382
• LogD (pH = 7.4): 3.1627607
• Log P: 3.1627622
• 摩尔折射率: 123.0271 cm^3
• 极化性: 39.196903 Å^3
• 极化表面积: 68.76 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: 1.52
• LOG S: -3.02
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6