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

• ChemBase编号: 837424
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O2/c1-10-14(11(2)18-17-10)8-15-19-20-16(22)21(15)9-12-4-6-13(23-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,17,18)(H,20,22)
• InChIKey: HKTGSZQPOXDNJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6969199
• LogD (pH = 7.4): 1.6992381
• Log P: 1.7000748
• 摩尔折射率: 87.2886 cm^3
• 极化性: 32.49858 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.06
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 5