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

• ChemBase编号: 747708
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(nccc2)NC)CCC1)CC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H24N6O2/c1-4-23-15(20-21(3)17(23)25)12-7-6-10-22(11-12)16(24)13-8-5-9-19-14(13)18-2/h5,8-9,12H,4,6-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: QLLDNSHQWFYXGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.862894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2504067
• LogD (pH = 7.4): 1.4638594
• Log P: 1.467467
• 摩尔折射率: 96.572 cm^3
• 极化性: 35.324284 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.65
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4