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

• ChemBase编号: 506499
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCn1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C11H17N5O/c1-4-16-10(14-15-11(16)17)6-5-9-7(2)12-13-8(9)3/h4-6H2,1-3H3,(H,12,13)(H,15,17)
• InChIKey: IONNWXBXWLBMRV-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-ethyl-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-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.254211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9309211
• LogD (pH = 7.4): 0.9340411
• Log P: 0.9346496
• 摩尔折射率: 65.5624 cm^3
• 极化性: 24.013268 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.63
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4