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

• ChemBase编号: 405089
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O/c1-12-15(13(2)21-20-12)10-11-18-22-23-19(25)24(18)17-9-5-7-14-6-3-4-8-16(14)17/h3-9H,10-11H2,1-2H3,(H,20,21)(H,23,25)
• InChIKey: SWKYDXBCWJQKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2215016
• LogD (pH = 7.4): 3.22098
• Log P: 3.2252767
• 摩尔折射率: 97.0416 cm^3
• 极化性: 37.376846 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: 3.22
• LOG S: -4.38
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4