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

• ChemBase编号: 465062
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-15-11-18(23(2)22-15)19(25)21-16-8-6-10-24(13-16)12-14-7-4-5-9-17(14)20/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: OZDDBMXZMRPXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.015896
• LogD (pH = 7.4): 2.4166265
• Log P: 2.5787134
• 摩尔折射率: 108.0917 cm^3
• 极化性: 36.44345 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4