4-cyclopentyl-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 863330
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)C1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1C1CCCC1)CCNc1ccccc1
• InChI: InChI=1S/C15H20N4O/c20-15-18-17-14(19(15)13-8-4-5-9-13)10-11-16-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2,(H,18,20)
• InChIKey: JQTFAFWSKLHCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-anilinoethyl)-4-cyclopentyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.197229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.315887
• LogD (pH = 7.4): 2.4010332
• Log P: 2.4028852
• 摩尔折射率: 78.8676 cm^3
• 极化性: 29.658522 Å^3
• 极化表面积: 56.73 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: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.42
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5