ethyl 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 397381
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H21F2N3O3/c1-2-27-19(26)17-13(9-22-23-17)11-24-7-3-4-12(10-24)18(25)15-8-14(20)5-6-16(15)21/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,22,23)
• InChIKey: WEBHBCUPORSTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(2,5-difluorobenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.389287
• LogD (pH = 7.4): 3.0141845
• Log P: 3.0336227
• 摩尔折射率: 97.1678 cm^3
• 极化性: 36.18884 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 3.08
• LOG S: -3.51
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5