ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 508799
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)OCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)N)c1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-2-27-19(26)16-11-22-24(15-5-3-4-14(20)10-15)17(16)12-23-8-6-13(7-9-23)18(21)25/h3-5,10-11,13H,2,6-9,12H2,1H3,(H2,21,25)
• InChIKey: DMEXVNVGMHBFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(3-chlorophenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.516689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7538833
• LogD (pH = 7.4): 2.035755
• Log P: 2.1509597
• 摩尔折射率: 104.6227 cm^3
• 极化性: 40.458035 Å^3
• 极化表面积: 90.45 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.96
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5