2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 769453
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-17-9-5-4-8-14(17)15-12-16(22-21-15)19-20-18(23-24-19)11-10-13-6-2-1-3-7-13/h1-9,12,25H,10-11H2,(H,21,22)(H,20,23,24)
• InChIKey: PECDPWWVHPBNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• 别名: 2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.5909615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.371194
• LogD (pH = 7.4): 4.162442
• Log P: 4.374653
• 摩尔折射率: 108.2784 cm^3
• 极化性: 38.036953 Å^3
• 极化表面积: 90.48 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: 3
• Log P: 2.67
• LOG S: -3.32
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5