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

• ChemBase编号: 648954
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(n(c(=O)[nH]n1)C1CCCC1)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)c1n[nH]c(=O)n1C1CCCC1
• InChI: InChI=1S/C12H17N5O/c1-2-16-8-7-10(15-16)11-13-14-12(18)17(11)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,14,18)
• InChIKey: ZFHAOLBLKURYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-(1-ethyl-1H-pyrazol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-(1-ethylpyrazol-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclopentyl-5-(1-ethyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.0516615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0431948
• LogD (pH = 7.4): 2.0423176
• Log P: 2.0432122
• 摩尔折射率: 78.426 cm^3
• 极化性: 25.271908 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: 2.21
• LOG S: -2.89
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3