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

• ChemBase编号: 721293
• 分子式: C9H11N5O
• 平均质量: 205.21654
• 单一同位素质量: 205.09636
• SMILES: c1(n(c(=O)[nH]n1)CC=C)c1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1CC=C
• InChI: InChI=1S/C9H11N5O/c1-3-5-14-8(10-11-9(14)15)7-4-6-13(2)12-7/h3-4,6H,1,5H2,2H3,(H,11,15)
• InChIKey: NXBBCHLBJSNSDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.050239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0629344
• LogD (pH = 7.4): 1.0620546
• Log P: 1.0629523
• 摩尔折射率: 66.4269 cm^3
• 极化性: 20.24652 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 0.98
• LOG S: -1.53
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3