ethyl 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 721446
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H23N5O3/c1-3-25-17(24)22-9-6-12(7-10-22)18-16(23)14-11-13(19-20-14)15-5-4-8-21(15)2/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: AELQUNNMQVSNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.373729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7581161
• LogD (pH = 7.4): 0.75370705
• Log P: 0.75818384
• 摩尔折射率: 93.9897 cm^3
• 极化性: 36.310703 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5