3-(4-ethyl-1H-pyrazol-5-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 631832
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C17H21N7O/c1-3-12-9-18-20-14(12)13-5-4-7-23(10-13)16(25)15-21-22-17-19-11(2)6-8-24(15)17/h6,8-9,13H,3-5,7,10H2,1-2H3,(H,18,20)
• InChIKey: UPQIOGXVWDHTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07058113
• LogD (pH = 7.4): 0.07071636
• Log P: 0.070718095
• 摩尔折射率: 97.9172 cm^3
• 极化性: 34.66888 Å^3
• 极化表面积: 92.07 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: 0.85
• LOG S: -2.4
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3