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

• ChemBase编号: 368543
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N6O/c1-15-7-9-19(10-8-15)28-13-18(12-27(3)14-20-23-22(29)25-24-20)21(26-28)17-6-4-5-16(2)11-17/h4-11,13H,12,14H2,1-3H3,(H2,23,24,25,29)
• InChIKey: RYFWEGYSRURWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.42491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.373995
• LogD (pH = 7.4): 4.130843
• Log P: 4.20185
• 摩尔折射率: 114.4155 cm^3
• 极化性: 44.984085 Å^3
• 极化表面积: 74.55 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: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.93
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6