5-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 589622
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(20-14-19(25-26-20)17-8-3-1-4-9-17)24-16-21(18-10-7-11-23-15-18)27-12-5-2-6-13-27/h1,3-4,7-11,14-15,21H,2,5-6,12-13,16H2,(H,24,28)(H,25,26)
• InChIKey: NHKNGLYQQRPZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-phenyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.070459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78656167
• LogD (pH = 7.4): 2.4032288
• Log P: 2.6024263
• 摩尔折射率: 110.6492 cm^3
• 极化性: 43.321896 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6