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

• ChemBase编号: 591783
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2[nH]c(nc2C)CC)CCC1)CC
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O/c1-5-15-18-12(3)14(19-15)11-22-9-7-8-13(10-22)16-20-21(4)17(24)23(16)6-2/h13H,5-11H2,1-4H3,(H,18,19)
• InChIKey: QHLHCGYXJVMRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9485355
• LogD (pH = 7.4): 1.0242171
• Log P: 1.3678099
• 摩尔折射率: 94.3839 cm^3
• 极化性: 35.91884 Å^3
• 极化表面积: 67.83 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: -0.96
• LOG S: -2.11
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5