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

• ChemBase编号: 784522
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(C(=O)NCC)ccn2)CC1)c1cc(F)ccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O/c1-2-24-22(29)17-6-9-25-20(13-17)28-10-7-15(8-11-28)21-19(14-26-27-21)16-4-3-5-18(23)12-16/h3-6,9,12-15H,2,7-8,10-11H2,1H3,(H,24,29)(H,26,27)
• InChIKey: JSWXTEBWYFZMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0347834
• LogD (pH = 7.4): 3.0957081
• Log P: 3.096547
• 摩尔折射率: 113.147 cm^3
• 极化性: 42.485065 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5