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

• ChemBase编号: 466747
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nccc2)OCC)CC1)C)CC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H25N5O3/c1-4-23-15(20-21(3)18(23)25)13-8-11-22(12-9-13)17(24)14-7-6-10-19-16(14)26-5-2/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
• InChIKey: JXMQYAZRFQHRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-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]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-ethoxypyridin-3-yl)carbonyl]piperidin-4-yl}-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): 1.3878587
• LogD (pH = 7.4): 1.3879173
• Log P: 1.3879181
• 摩尔折射率: 97.744 cm^3
• 极化性: 36.715076 Å^3
• 极化表面积: 78.34 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: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.74
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5