3,5-difluoro-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 396928
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)ncc(cc1F)F
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C21H20F2N4O/c1-13-4-6-14(7-5-13)17-11-25-26-19(17)15-3-2-8-27(12-15)21(28)20-18(23)9-16(22)10-24-20/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,25,26)
• InChIKey: OXWJSJSTIIHEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3443778
• LogD (pH = 7.4): 3.344443
• Log P: 3.344444
• 摩尔折射率: 103.3398 cm^3
• 极化性: 39.18678 Å^3
• 极化表面积: 61.88 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: 2.5
• LOG S: -4.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3