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

• ChemBase编号: 711568
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)CC1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1CC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C15H20N4O/c20-15-18-17-14(10-12-6-8-16-9-7-12)19(15)11-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,18,20)
• InChIKey: XMLJBLGJBGZKIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.506049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2808864
• LogD (pH = 7.4): 2.392758
• Log P: 2.3947682
• 摩尔折射率: 76.3723 cm^3
• 极化性: 29.45911 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.25
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4