3-{[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 722814
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-26(13-18-22-20(27)25-23-18)12-17-11-21-24-19(17)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,21,24)(H2,22,23,25,27)
• InChIKey: XNLOHXIDJIOLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.426043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1628804
• LogD (pH = 7.4): 2.9649012
• Log P: 3.0405982
• 摩尔折射率: 104.795 cm^3
• 极化性: 42.14777 Å^3
• 极化表面积: 85.41 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: 3
• Log P: 2.73
• LOG S: -3.27
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6