3-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 328203
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C19H17FN4O/c20-15-7-5-13(6-8-15)16-11-17(23-22-16)19(25)24-10-2-4-18(24)14-3-1-9-21-12-14/h1,3,5-9,11-12,18H,2,4,10H2,(H,22,23)
• InChIKey: AKJGFYMTYDJZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 9.394828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5749068
• LogD (pH = 7.4): 2.6383474
• Log P: 2.6435661
• 摩尔折射率: 93.1422 cm^3
• 极化性: 35.900986 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: 0.69
• LOG S: -0.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3