4-ethyl-3-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 766857
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(c[nH]2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H24N6O/c1-3-21-14(18-19-15(21)22)8-12-4-6-20(7-5-12)10-13-16-9-11(2)17-13/h9,12H,3-8,10H2,1-2H3,(H,16,17)(H,19,22)
• InChIKey: FIFBCJUUSZKGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3078151
• LogD (pH = 7.4): 0.22879525
• Log P: 0.5063926
• 摩尔折射率: 84.5982 cm^3
• 极化性: 32.32166 Å^3
• 极化表面积: 76.62 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.4
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5