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

• ChemBase编号: 709268
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c(nccc2)OCC)CC1)C)CC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H27N5O3/c1-4-24-16(21-22(3)19(24)26)13-14-8-11-23(12-9-14)18(25)15-7-6-10-20-17(15)27-5-2/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3
• InChIKey: AJSZOCHVNOSIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5764602
• LogD (pH = 7.4): 1.5765188
• Log P: 1.5765195
• 摩尔折射率: 102.3191 cm^3
• 极化性: 38.54778 Å^3
• 极化表面积: 78.34 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: 0
• Log P: 1.54
• LOG S: -3.24
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6