3-(4-ethyl-1H-pyrazol-5-yl)-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine

• ChemBase编号: 533139
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(c3c(cn[nH]3)CC)CCC1)c2
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C17H21N7O/c1-3-11-9-19-21-15(11)12-5-4-6-24(10-12)17(25)13-7-14-16(18-8-13)23(2)22-20-14/h7-9,12H,3-6,10H2,1-2H3,(H,19,21)
• InChIKey: ZTVMEQSPYWVAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine
• 别名: 6-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2895703
• LogD (pH = 7.4): 1.2897059
• Log P: 1.2897077
• 摩尔折射率: 105.9125 cm^3
• 极化性: 35.32119 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.26
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3