4-(2-phenylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 603563
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C19H17N5O/c25-19-22-21-18(11-14-23-13-6-12-20-23)24(19)17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-10,12-13H,11,14H2,(H,22,25)
• InChIKey: VASCLSOVKHNPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-phenylphenyl)-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-biphenyl-2-yl-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.635609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3082857
• LogD (pH = 7.4): 3.30612
• Log P: 3.308449
• 摩尔折射率: 106.0778 cm^3
• 极化性: 37.297977 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.52
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5