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

• ChemBase编号: 794003
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nccc2)NC)CC1)CC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H22N6O2/c1-3-22-14(19-20-16(22)24)11-6-9-21(10-7-11)15(23)12-5-4-8-18-13(12)17-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,18)(H,20,24)
• InChIKey: PFXAQHCUYHSQOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8707455
• LogD (pH = 7.4): 1.0839624
• Log P: 1.0878835
• 摩尔折射率: 91.8293 cm^3
• 极化性: 33.492245 Å^3
• 极化表面积: 89.93 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: 2
• Log P: -0.24
• LOG S: -2.71
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4