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

• ChemBase编号: 387446
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C(=O)N)cccn2)CC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-14-5-2-3-6-16(14)18-13-24-25-19(18)15-8-11-26(12-9-15)21-17(20(22)27)7-4-10-23-21/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: WVRBDTUEKWTLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7367876
• LogD (pH = 7.4): 2.884503
• Log P: 2.8867824
• 摩尔折射率: 108.3265 cm^3
• 极化性: 40.92414 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: 3.03
• LOG S: -4.42
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4