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

• ChemBase编号: 473388
• 分子式: C10H13N5O
• 平均质量: 219.24312
• 单一同位素质量: 219.11201006
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)CC=C
• Canonical SMILES: C=CCn1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C10H13N5O/c1-2-6-15-9(12-13-10(15)16)4-8-14-7-3-5-11-14/h2-3,5,7H,1,4,6,8H2,(H,13,16)
• InChIKey: RTWLRFIREVNCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.505398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.734377
• LogD (pH = 7.4): 0.73419845
• Log P: 0.73451513
• 摩尔折射率: 70.3267 cm^3
• 极化性: 22.085096 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.26
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5