3-fluoro-5-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 630890
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)c2cc(C#N)cc(c2)F)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-12(2)17-10-18(23-22-17)14-3-5-24(6-4-14)19(25)15-7-13(11-21)8-16(20)9-15/h7-10,12,14H,3-6H2,1-2H3,(H,22,23)
• InChIKey: DCKSKVVZBPVKPT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.0615556
• LogD (pH = 7.4): 3.0623393
• Log P: 3.0623493
• 摩尔折射率: 95.0882 cm^3
• 极化性: 34.995235 Å^3
• 极化表面积: 72.78 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: 2.05
• LOG S: -3.7
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3