4-cyclohexyl-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 580437
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C14H18N4O/c19-14-17-16-13(9-11-5-4-8-15-10-11)18(14)12-6-2-1-3-7-12/h4-5,8,10,12H,1-3,6-7,9H2,(H,17,19)
• InChIKey: DGFLFMFNCNWTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclohexyl-5-(pyridin-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclohexyl-5-(pyridin-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.114764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0634604
• LogD (pH = 7.4): 2.078772
• Log P: 2.0797555
• 摩尔折射率: 71.6415 cm^3
• 极化性: 27.62056 Å^3
• 极化表面积: 57.59 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: 2.15
• LOG S: -1.62
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3