4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 835067
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)CC1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1Cc1n[nH]c(=O)n1CC1CCCCC1)C
• InChI: InChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-14-18-19-15(21)20(14)9-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: PSHLHLSGMOAFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(cyclohexylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.11149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2444015
• LogD (pH = 7.4): 2.2467368
• Log P: 2.2475562
• 摩尔折射率: 81.9578 cm^3
• 极化性: 30.704727 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.81
• LOG S: -3.71
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4