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

• ChemBase编号: 850352
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H23N5O/c1-14-6-8-15(9-7-14)18-12-24-25-19(18)16-4-3-11-26(13-16)21-17(20(22)27)5-2-10-23-21/h2,5-10,12,16H,3-4,11,13H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: FGKLVOZJPYKDJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.780119
• LogD (pH = 7.4): 2.9260917
• Log P: 2.9283392
• 摩尔折射率: 108.2277 cm^3
• 极化性: 40.92307 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: 3.04
• LOG S: -4.43
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4