ethyl 6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 485704
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1([nH]nc(c1)C)CN1CCN(c2ncc(C(=O)OCC)cc2)CC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-24-17(23)14-4-5-16(18-11-14)22-8-6-21(7-9-22)12-15-10-13(2)19-20-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20)
• InChIKey: SYSSVIJMUMXKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: ethyl 6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 14.6091385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76343006
• LogD (pH = 7.4): 1.7010384
• Log P: 1.7455077
• 摩尔折射率: 94.2362 cm^3
• 极化性: 35.010242 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.78
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6