4,4-difluoro-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 703572
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C17H20F2N4O2/c1-12-11-15(20-16(24)22-9-7-17(18,19)8-10-22)23(21-12)13-3-5-14(25-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)
• InChIKey: PQSOUBNTFOPJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.922728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5430665
• LogD (pH = 7.4): 2.543291
• Log P: 2.5432951
• 摩尔折射率: 89.6634 cm^3
• 极化性: 33.821198 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3