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

• ChemBase编号: 501813
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H24FN5O/c24-18-5-3-15(4-6-18)20-13-26-28-22(20)17-2-1-11-29(14-17)21-12-16(9-10-25-21)23(30)27-19-7-8-19/h3-6,9-10,12-13,17,19H,1-2,7-8,11,14H2,(H,26,28)(H,27,30)
• InChIKey: IQKUIUDKYLWYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1868443
• LogD (pH = 7.4): 3.246047
• Log P: 3.2468603
• 摩尔折射率: 115.5108 cm^3
• 极化性: 43.59587 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: 0.95
• LOG S: -2.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5