methyl 4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 643132
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)OC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-17(14-6-4-3-5-7-14)18(24)21-16-8-11-20-23(16)15-9-12-22(13-10-15)19(25)27-2/h3-8,11,15,17H,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: FKNMDRHXONRYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[5-(2-methoxy-2-phenylacetamido)pyrazol-1-yl]piperidine-1-carboxylate
• 别名: methyl 4-(5-{[methoxy(phenyl)acetyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.363337
• LogD (pH = 7.4): 1.3634038
• Log P: 1.3634067
• 摩尔折射率: 111.2349 cm^3
• 极化性: 38.24682 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: 1.64
• LOG S: -3.32
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6