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

• ChemBase编号: 406466
• 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(Cc2n(ccn2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H24N6O/c1-3-21-13(17-18-15(21)22)10-12-4-7-20(8-5-12)11-14-16-6-9-19(14)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: BPISPLMWSGGWDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2292384
• LogD (pH = 7.4): 0.27800646
• Log P: 0.5986985
• 摩尔折射率: 84.9034 cm^3
• 极化性: 32.316868 Å^3
• 极化表面积: 65.76 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: 1
• Log P: -0.59
• LOG S: -2.23
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5