2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 418544
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H20FN5O/c21-15-7-5-13(6-8-15)17-11-24-25-18(17)14-3-2-10-26(12-14)20-16(19(22)27)4-1-9-23-20/h1,4-9,11,14H,2-3,10,12H2,(H2,22,27)(H,24,25)
• InChIKey: ITVXGFKQBQXEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4093995
• LogD (pH = 7.4): 2.5553722
• Log P: 2.5576196
• 摩尔折射率: 103.4029 cm^3
• 极化性: 38.80384 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4