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

• ChemBase编号: 544702
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncc(cc2)CC)CC1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N5O/c1-3-13-5-6-15(18-11-13)12-21-9-7-14(8-10-21)16-19-20-17(23)22(16)4-2/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: AXVXQZLCDBTHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(5-ethylpyridin-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: 10.5111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08551487
• LogD (pH = 7.4): 1.6051146
• Log P: 2.053514
• 摩尔折射率: 90.1129 cm^3
• 极化性: 34.589787 Å^3
• 极化表面积: 60.83 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: 2.05
• LOG S: -1.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5