5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 433938
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H18FN5O/c22-17-6-3-14(4-7-17)19-12-25-26-20(19)16-2-1-9-27(13-16)21(28)15-5-8-18(10-23)24-11-15/h3-8,11-12,16H,1-2,9,13H2,(H,25,26)
• InChIKey: UWNWABSIPJDBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5443501
• LogD (pH = 7.4): 2.544416
• Log P: 2.544417
• 摩尔折射率: 103.8038 cm^3
• 极化性: 39.58047 Å^3
• 极化表面积: 85.67 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.76
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3