3-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 331007
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-3-17-13(2)18(23-22-17)19(25)21-15-8-6-10-24(12-15)11-14-7-4-5-9-16(14)20/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HRCLNHPUSFIKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3687371
• LogD (pH = 7.4): 2.7940507
• Log P: 2.968459
• 摩尔折射率: 97.9169 cm^3
• 极化性: 36.447166 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4