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

• ChemBase编号: 486797
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H20F2N4O/c1-10(2)14-8-15(22-21-14)11-3-5-23(6-4-11)17(24)16-13(19)7-12(18)9-20-16/h7-11H,3-6H2,1-2H3,(H,21,22)
• InChIKey: PQCGMXYAGMGIJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5163395
• LogD (pH = 7.4): 2.517123
• Log P: 2.517133
• 摩尔折射率: 87.0541 cm^3
• 极化性: 32.029778 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: 1.4
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3