N-ethyl-4-[5-(3-phenoxypropanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 378327
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-2-21-20(27)24-13-9-16(10-14-24)25-18(8-12-22-25)23-19(26)11-15-28-17-6-4-3-5-7-17/h3-8,12,16H,2,9-11,13-15H2,1H3,(H,21,27)(H,23,26)
• InChIKey: PHLMKMRVLPYUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[5-(3-phenoxypropanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[5-(3-phenoxypropanamido)pyrazol-1-yl]piperidine-1-carboxamide
• 别名: N-ethyl-4-{5-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.452506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.982588
• LogD (pH = 7.4): 0.9826612
• Log P: 0.9826625
• 摩尔折射率: 117.7835 cm^3
• 极化性: 40.504177 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.79
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6