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

• ChemBase编号: 443086
• 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(c2cc(C(=O)N)ccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H23N5O/c1-14-3-2-4-16(11-14)18-13-24-25-20(18)15-6-9-26(10-7-15)19-12-17(21(22)27)5-8-23-19/h2-5,8,11-13,15H,6-7,9-10H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: KHBDUGPBPTXDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8192222
• LogD (pH = 7.4): 2.8858585
• Log P: 2.8867824
• 摩尔折射率: 108.3265 cm^3
• 极化性: 40.922768 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: 3.14
• LOG S: -4.52
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4