3-{1-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 316837
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)n(ncc1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1ccnn1c1ccccc1)C
• InChI: InChI=1S/C16H15N7O/c1-11(14-19-16(24)21-20-14)22-10-9-17-15(22)13-7-8-18-23(13)12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,24)
• InChIKey: FWLDCWFGORDRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.344752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5905669
• LogD (pH = 7.4): 1.7721909
• Log P: 1.8192766
• 摩尔折射率: 98.3507 cm^3
• 极化性: 34.194687 Å^3
• 极化表面积: 89.13 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.79
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 4