ethyl 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-amido]piperidine-1-carboxylate

• ChemBase编号: 337610
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(ncc(c1)C(=O)NC1CCN(C(=O)OCC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O4/c1-3-27-19(25)22-10-8-15(9-11-22)21-18(24)14-12-20-23(13-14)16-6-4-5-7-17(16)26-2/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,21,24)
• InChIKey: JRBYDKKHDPMGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2055038
• LogD (pH = 7.4): 1.2055086
• Log P: 1.205509
• 摩尔折射率: 100.9525 cm^3
• 极化性: 38.698814 Å^3
• 极化表面积: 85.69 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: 2.16
• LOG S: -3.76
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6