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

• ChemBase编号: 649604
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-15(19-20(3)17(22)24)13-7-10-21(11-8-13)16(23)14-6-5-9-18-12(14)2/h5-6,9,13H,4,7-8,10-11H2,1-3H3
• InChIKey: RVXBZCRPKRPDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6810956
• LogD (pH = 7.4): 0.7251008
• Log P: 0.725694
• 摩尔折射率: 90.8102 cm^3
• 极化性: 34.094345 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.48
• LOG S: -1.65
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3