N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 862180
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c(N2CCC(CC2)CO)cccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccccc1N1CCC(CC1)CO
• InChI: InChI=1S/C20H28N4O2/c1-2-5-17-12-18(23-22-17)20(26)21-13-16-6-3-4-7-19(16)24-10-8-15(14-25)9-11-24/h3-4,6-7,12,15,25H,2,5,8-11,13-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: RBCIOAVFEZTSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]benzyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793399
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0826602
• LogD (pH = 7.4): 2.1566355
• Log P: 2.1593993
• 摩尔折射率: 105.0009 cm^3
• 极化性: 38.935364 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.35
• LOG S: -4.66
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7