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

• ChemBase编号: 339967
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c1(c2nnn(c2)Cc2[nH]c(=O)[nH]n2)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: O=c1[nH]nc([nH]1)Cn1nnc(c1)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H16N8O/c1-10-3-4-13(5-11(10)2)24-7-12(6-17-24)14-8-23(22-19-14)9-15-18-16(25)21-20-15/h3-8H,9H2,1-2H3,(H2,18,20,21,25)
• InChIKey: JVSYNVMBRPIAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3068633
• LogD (pH = 7.4): 2.2652588
• Log P: 2.3074377
• 摩尔折射率: 103.1332 cm^3
• 极化性: 35.694317 Å^3
• 极化表面积: 102.02 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 110.07 Å^2
• 可自由旋转的化学键: 4