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

• ChemBase编号: 373100
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C21H28N6O/c1-26(14-19-22-21(28)24-23-19)12-18-13-27(2)25-20(18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-11,13,15H,3-7,12,14H2,1-2H3,(H2,22,23,24,28)
• InChIKey: GLJUIKXPMDCGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[{[3-(4-cyclohexylphenyl)-1-methyl-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: 8.42573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.767551
• LogD (pH = 7.4): 3.5576336
• Log P: 3.632038
• 摩尔折射率: 121.0664 cm^3
• 极化性: 43.16269 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: 3.48
• LOG S: -4.63
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6