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

• ChemBase编号: 429439
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O/c1-9-5-6-13(7-10(9)2)21-15(19-20-16(21)22)8-14-11(3)17-18-12(14)4/h5-7H,8H2,1-4H3,(H,17,18)(H,20,22)
• InChIKey: MCSCTDGBPUEODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8148556
• LogD (pH = 7.4): 2.8121867
• Log P: 2.8180742
• 摩尔折射率: 86.0728 cm^3
• 极化性: 31.637297 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.8
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3