ethyl 1-{2-[4-(pyridine-2-amido)-1H-pyrazol-1-yl]acetyl}piperidine-3-carboxylate

• ChemBase编号: 541981
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H23N5O4/c1-2-28-19(27)14-6-5-9-23(11-14)17(25)13-24-12-15(10-21-24)22-18(26)16-7-3-4-8-20-16/h3-4,7-8,10,12,14H,2,5-6,9,11,13H2,1H3,(H,22,26)
• InChIKey: OJAYBBGWOONIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[4-(pyridine-2-amido)-1H-pyrazol-1-yl]acetyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-(pyridine-2-amido)pyrazol-1-yl]acetyl}piperidine-3-carboxylate
• 别名: ethyl 1-({4-[(2-pyridinylcarbonyl)amino]-1H-pyrazol-1-yl}acetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.113211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5112606
• LogD (pH = 7.4): 0.5112805
• Log P: 0.5112815
• 摩尔折射率: 113.4118 cm^3
• 极化性: 38.592094 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.1
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5