3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 619498
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cnc(cc2)OCC)CC1)CC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N5O2/c1-3-22-16(19-20-17(22)23)14-7-9-21(10-8-14)12-13-5-6-15(18-11-13)24-4-2/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: ADALBQKRWWXKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.51404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7816241
• LogD (pH = 7.4): 0.9910188
• Log P: 1.8076464
• 摩尔折射率: 92.5182 cm^3
• 极化性: 35.358704 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.64
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6