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

• ChemBase编号: 666741
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2n(ccn2)CCOC)CC1)CC
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N6O2/c1-3-22-15(18-19-16(22)23)13-4-7-20(8-5-13)12-14-17-6-9-21(14)10-11-24-2/h6,9,13H,3-5,7-8,10-12H2,1-2H3,(H,19,23)
• InChIKey: IDHLTSASKBEVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.260976
• LogD (pH = 7.4): 0.14402847
• Log P: 0.36312154
• 摩尔折射率: 91.3718 cm^3
• 极化性: 34.8695 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.08
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 7