4-(2-phenylphenyl)-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 748427
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1(c(n[nH]c1=O)Cn1nccc1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H15N5O/c24-18-21-20-17(13-22-12-6-11-19-22)23(18)16-10-5-4-9-15(16)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,24)
• InChIKey: SBNMFUHAIUVXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.882183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0711544
• LogD (pH = 7.4): 3.0584314
• Log P: 3.0714364
• 摩尔折射率: 101.3784 cm^3
• 极化性: 35.534405 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.33
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4